3-carbamoyl-1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-cyclopropylamino]-2-oxoethyl]indole-5-carbonyl azide;carbon dioxide;1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-cyclopropylamino]-2-oxoethyl]-5-[(3,3-difluoropiperidine-1-carbonyl)amino]indole-3-carboxamide;1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-cyclopropylamino]-2-oxoethyl]indole-3-carboxamide;3,3-difluoropiperidine;hydrochloride

C82H83Cl4F7N18O13 — CID 159650877

IUPAC3-carbamoyl-1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-cyclopropylamino]-2-oxoethyl]indole-5-carbonyl azide;carbon dioxide;1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-cyclopropylamino]-2-oxoethyl]-5-[(3,3-difluoropiperidine-1-carbonyl)amino]indole-3-carboxamide;1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-cyclopropylamino]-2-oxoethyl]indole-3-carboxamide;3,3-difluoropiperidine;hydrochloride
SMILESCl.FC1(F)CCCNC1.NC(=O)c1cn(CC(=O)N(CC(=O)NCc2cccc(Cl)c2F)C2CC2)c2ccc(NC(=O)N3CCCC(F)(F)C3)cc12.NC(=O)c1cn(CC(=O)N(CC(=O)NCc2cccc(Cl)c2F)C2CC2)c2ccccc12.O=C=O.[N-]=[N+]=NC(=O)c1ccc2c(c1)c(C(N)=O)cn2CC(=O)N(CC(=O)NCc1cccc(Cl)c1F)C1CC1
InChIInChI=1S/C29H30ClF3N6O4.C24H21ClFN7O4.C23H22ClFN4O3.C5H9F2N.CO2.ClH/c30-22-4-1-3-17(26(22)31)12-35-24(40)14-39(19-6-7-19)25(41)15-38-13-21(27(34)42)20-11-18(5-8-23(20)38)36-28(43)37-10-2-9-29(32,33)16-37;25-18-3-1-2-14(22(18)26)9-29-20(34)11-33(15-5-6-15)21(35)12-32-10-17(23(27)36)16-8-13(4-7-19(16)32)24(37)30-31-28;24-18-6-3-4-14(22(18)25)10-27-20(30)12-29(15-8-9-15)21(31)13-28-11-17(23(26)32)16-5-1-2-7-19(16)28;6-5(7)2-1-3-8-4-5;2-1-3;/h1,3-5,8,11,13,19H,2,6-7,9-10,12,14-16H2,(H2,34,42)(H,35,40)(H,36,43);1-4,7-8,10,15H,5-6,9,11-12H2,(H2,27,36)(H,29,34);1-7,11,15H,8-10,12-13H2,(H2,26,32)(H,27,30);8H,1-4H2;;1H
InChIKeyFKMLLFWHGBBXKY-UHFFFAOYSA-N
MW1803.48 g/mol
LogP11.08
Rot. Bonds26

About 3-carbamoyl-1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-cyclopropylamino]-2-oxoethyl]indole-5-carbonyl azide;carbon dioxide;1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-cyclopropylamino]-2-oxoethyl]-5-[(3,3-difluoropiperidine-1-carbonyl)amino]indole-3-carboxamide;1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-cyclopropylamino]-2-oxoethyl]indole-3-carboxamide;3,3-difluoropiperidine;hydrochloride

3-carbamoyl-1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-cyclopropylamino]-2-oxoethyl]indole-5-carbonyl azide;carbon dioxide;1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-cyclopropylamino]-2-oxoethyl]-5-[(3,3-difluoropiperidine-1-carbonyl)amino]indole-3-carboxamide;1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-cyclopropylamino]-2-oxoethyl]indole-3-carboxamide;3,3-difluoropiperidine;hydrochloride (PubChem CID 159650877) has the molecular formula C82H83Cl4F7N18O13 and a molecular weight of 1803.48 g/mol. Its IUPAC name is 3-carbamoyl-1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-cyclopropylamino]-2-oxoethyl]indole-5-carbonyl azide;carbon dioxide;1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-cyclopropylamino]-2-oxoethyl]-5-[(3,3-difluoropiperidine-1-carbonyl)amino]indole-3-carboxamide;1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-cyclopropylamino]-2-oxoethyl]indole-3-carboxamide;3,3-difluoropiperidine;hydrochloride.

Molecular Properties

Compound Name3-carbamoyl-1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-cyclopropylamino]-2-oxoethyl]indole-5-carbonyl azide;carbon dioxide;1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-cyclopropylamino]-2-oxoethyl]-5-[(3,3-difluoropiperidine-1-carbonyl)amino]indole-3-carboxamide;1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-cyclopropylamino]-2-oxoethyl]indole-3-carboxamide;3,3-difluoropiperidine;hydrochloride
PubChem CID159650877
Molecular FormulaC82H83Cl4F7N18O13
Molecular Weight1803.48 g/mol
Exact Mass1800.50
IUPAC Name3-carbamoyl-1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-cyclopropylamino]-2-oxoethyl]indole-5-carbonyl azide;carbon dioxide;1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-cyclopropylamino]-2-oxoethyl]-5-[(3,3-difluoropiperidine-1-carbonyl)amino]indole-3-carboxamide;1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-cyclopropylamino]-2-oxoethyl]indole-3-carboxamide;3,3-difluoropiperidine;hydrochloride
SMILESCl.FC1(F)CCCNC1.NC(=O)c1cn(CC(=O)N(CC(=O)NCc2cccc(Cl)c2F)C2CC2)c2ccc(NC(=O)N3CCCC(F)(F)C3)cc12.NC(=O)c1cn(CC(=O)N(CC(=O)NCc2cccc(Cl)c2F)C2CC2)c2ccccc12.O=C=O.[N-]=[N+]=NC(=O)c1ccc2c(c1)c(C(N)=O)cn2CC(=O)N(CC(=O)NCc1cccc(Cl)c1F)C1CC1
InChIInChI=1S/C29H30ClF3N6O4.C24H21ClFN7O4.C23H22ClFN4O3.C5H9F2N.CO2.ClH/c30-22-4-1-3-17(26(22)31)12-35-24(40)14-39(19-6-7-19)25(41)15-38-13-21(27(34)42)20-11-18(5-8-23(20)38)36-28(43)37-10-2-9-29(32,33)16-37;25-18-3-1-2-14(22(18)26)9-29-20(34)11-33(15-5-6-15)21(35)12-32-10-17(23(27)36)16-8-13(4-7-19(16)32)24(37)30-31-28;24-18-6-3-4-14(22(18)25)10-27-20(30)12-29(15-8-9-15)21(31)13-28-11-17(23(26)32)16-5-1-2-7-19(16)28;6-5(7)2-1-3-8-4-5;2-1-3;/h1,3-5,8,11,13,19H,2,6-7,9-10,12,14-16H2,(H2,34,42)(H,35,40)(H,36,43);1-4,7-8,10,15H,5-6,9,11-12H2,(H2,27,36)(H,29,34);1-7,11,15H,8-10,12-13H2,(H2,26,32)(H,27,30);8H,1-4H2;;1H
InChIKeyFKMLLFWHGBBXKY-UHFFFAOYSA-N
XLogP11.08
TPSA436.63 Ų
H-Bond Donors8
H-Bond Acceptors17
Rotatable Bonds26
Heavy Atoms124
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001803.48
LogP ≤ 511.08
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1017

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

Analyze 3-carbamoyl-1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-cyclopropylamino]-2-oxoethyl]indole-5-carbonyl azide;carbon dioxide;1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-cyclopropylamino]-2-oxoethyl]-5-[(3,3-difluoropiperidine-1-carbonyl)amino]indole-3-carboxamide;1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-cyclopropylamino]-2-oxoethyl]indole-3-carboxamide;3,3-difluoropiperidine;hydrochloride with MolForge

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Related Compounds

N-[3-acetyl-1-[2-[(2S,4R)-2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indol-5-yl]-3,3-difluoropyrrolidine-1-carboxamide
CID 118322331
N-(3-Acetyl-1-(2-((2S,4R)-2-((3-chloro-2-fluorobenzyl)carbamoyl)-4-fluoropyrrolidin-1-yl)-2-oxoethyl)-1H-indol-5-yl)-3,3-difluoropiperidine-1-carboxamide
CID 118322333
(1R,3S,5R)-2-[2-[3-acetyl-5-(pyrrolidine-1-carbonylamino)indol-1-yl]acetyl]-N-[(3-chloro-2-fluorophenyl)methyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide
CID 118322337
(1R,3S,5R)-2-[2-[3-acetyl-5-(cyclopropylcarbamoylamino)indol-1-yl]acetyl]-N-[(1R)-1-(3-chloro-2-fluorophenyl)ethyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide
CID 118322355
(1R,3S,5R)-2-[2-[3-acetyl-5-(cyclopropylcarbamoylamino)indol-1-yl]acetyl]-N-[(3-chloro-2-fluorophenyl)methyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide
CID 118322375
N-(3-acetyl-1-(2-((2S,4R)-2-(2'-chloro-2-fluorobiphenyl-3-ylcarbamoyl)-4-fluoropyrrolidin-1-yl)-2-oxoethyl)-1H-indol-5-yl)-3,3-difluoropiperidine-1-carboxamide
CID 118322380
N-[3-acetyl-1-[2-[(2S,4R)-2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indol-5-yl]-5,7-dihydropyrrolo[3,4-b]pyridine-6-carboxamide
CID 118330347
N-[3-acetyl-1-[2-[(2S,4R)-2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indol-5-yl]-2-azabicyclo[2.2.1]heptane-2-carboxamide
CID 118332056
N-[3-acetyl-1-[2-[2-[[3-(2-chlorophenyl)-2-fluorophenyl]carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indol-5-yl]-3,3-difluoropiperidine-1-carboxamide
CID 123171429
N-[3-acetyl-1-[2-[2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indol-5-yl]-2-azabicyclo[2.2.1]heptane-2-carboxamide
CID 123483604
N-[3-acetyl-1-[2-[2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indol-5-yl]-3,3-difluoropyrrolidine-1-carboxamide
CID 123591698
N-[3-acetyl-1-[2-[2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indol-5-yl]-3,3-difluoropiperidine-1-carboxamide
CID 123669664

Frequently Asked Questions

What is the IUPAC name of 3-carbamoyl-1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-cyclopropylamino]-2-oxoethyl]indole-5-carbonyl azide;carbon dioxide;1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-cyclopropylamino]-2-oxoethyl]-5-[(3,3-difluoropiperidine-1-carbonyl)amino]indole-3-carboxamide;1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-cyclopropylamino]-2-oxoethyl]indole-3-carboxamide;3,3-difluoropiperidine;hydrochloride?
The IUPAC name of 3-carbamoyl-1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-cyclopropylamino]-2-oxoethyl]indole-5-carbonyl azide;carbon dioxide;1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-cyclopropylamino]-2-oxoethyl]-5-[(3,3-difluoropiperidine-1-carbonyl)amino]indole-3-carboxamide;1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-cyclopropylamino]-2-oxoethyl]indole-3-carboxamide;3,3-difluoropiperidine;hydrochloride (CID 159650877) is 3-carbamoyl-1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-cyclopropylamino]-2-oxoethyl]indole-5-carbonyl azide;carbon dioxide;1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-cyclopropylamino]-2-oxoethyl]-5-[(3,3-difluoropiperidine-1-carbonyl)amino]indole-3-carboxamide;1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-cyclopropylamino]-2-oxoethyl]indole-3-carboxamide;3,3-difluoropiperidine;hydrochloride.
What is the SMILES notation for 3-carbamoyl-1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-cyclopropylamino]-2-oxoethyl]indole-5-carbonyl azide;carbon dioxide;1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-cyclopropylamino]-2-oxoethyl]-5-[(3,3-difluoropiperidine-1-carbonyl)amino]indole-3-carboxamide;1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-cyclopropylamino]-2-oxoethyl]indole-3-carboxamide;3,3-difluoropiperidine;hydrochloride?
The canonical SMILES for 3-carbamoyl-1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-cyclopropylamino]-2-oxoethyl]indole-5-carbonyl azide;carbon dioxide;1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-cyclopropylamino]-2-oxoethyl]-5-[(3,3-difluoropiperidine-1-carbonyl)amino]indole-3-carboxamide;1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-cyclopropylamino]-2-oxoethyl]indole-3-carboxamide;3,3-difluoropiperidine;hydrochloride is Cl.FC1(F)CCCNC1.NC(=O)c1cn(CC(=O)N(CC(=O)NCc2cccc(Cl)c2F)C2CC2)c2ccc(NC(=O)N3CCCC(F)(F)C3)cc12.NC(=O)c1cn(CC(=O)N(CC(=O)NCc2cccc(Cl)c2F)C2CC2)c2ccccc12.O=C=O.[N-]=[N+]=NC(=O)c1ccc2c(c1)c(C(N)=O)cn2CC(=O)N(CC(=O)NCc1cccc(Cl)c1F)C1CC1.
What is the InChIKey of 3-carbamoyl-1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-cyclopropylamino]-2-oxoethyl]indole-5-carbonyl azide;carbon dioxide;1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-cyclopropylamino]-2-oxoethyl]-5-[(3,3-difluoropiperidine-1-carbonyl)amino]indole-3-carboxamide;1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-cyclopropylamino]-2-oxoethyl]indole-3-carboxamide;3,3-difluoropiperidine;hydrochloride?
The InChIKey is FKMLLFWHGBBXKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30ClF3N6O4.C24H21ClFN7O4.C23H22ClFN4O3.C5H9F2N.CO2.ClH/c30-22-4-1-3-17(26(22)31)12-35-24(40)14-39(19-6-7-19)25(41)15-38-13-21(27(34)42)20-11-18(5-8-23(20)38)36-28(43)37-10-2-9-29(32,33)16-37;25-18-3-1-2-14(22(18)26)9-29-20(34)11-33(15-5-6-15)21(35)12-32-10-17(23(27)36)16-8-13(4-7-19(16)32)24(37)30-31-28;24-18-6-3-4-14(22(18)25)10-27-20(30)12-29(15-8-9-15)21(31)13-28-11-17(23(26)32)16-5-1-2-7-19(16)28;6-5(7)2-1-3-8-4-5;2-1-3;/h1,3-5,8,11,13,19H,2,6-7,9-10,12,14-16H2,(H2,34,42)(H,35,40)(H,36,43);1-4,7-8,10,15H,5-6,9,11-12H2,(H2,27,36)(H,29,34);1-7,11,15H,8-10,12-13H2,(H2,26,32)(H,27,30);8H,1-4H2;;1H.
What are the key properties of 3-carbamoyl-1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-cyclopropylamino]-2-oxoethyl]indole-5-carbonyl azide;carbon dioxide;1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-cyclopropylamino]-2-oxoethyl]-5-[(3,3-difluoropiperidine-1-carbonyl)amino]indole-3-carboxamide;1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-cyclopropylamino]-2-oxoethyl]indole-3-carboxamide;3,3-difluoropiperidine;hydrochloride?
3-carbamoyl-1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-cyclopropylamino]-2-oxoethyl]indole-5-carbonyl azide;carbon dioxide;1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-cyclopropylamino]-2-oxoethyl]-5-[(3,3-difluoropiperidine-1-carbonyl)amino]indole-3-carboxamide;1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-cyclopropylamino]-2-oxoethyl]indole-3-carboxamide;3,3-difluoropiperidine;hydrochloride has a molecular weight of 1803.48 g/mol, XLogP of 11.08, 26 rotatable bonds, 8 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for 3-carbamoyl-1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-cyclopropylamino]-2-oxoethyl]indole-5-carbonyl azide;carbon dioxide;1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-cyclopropylamino]-2-oxoethyl]-5-[(3,3-difluoropiperidine-1-carbonyl)amino]indole-3-carboxamide;1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-cyclopropylamino]-2-oxoethyl]indole-3-carboxamide;3,3-difluoropiperidine;hydrochloride is sourced from PubChem (CID 159650877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).