3-acetyl-1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-cyclopropylamino]-2-oxoethyl]indole-5-carbonyl azide;tert-butyl N-[3-acetyl-1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-cyclopropylamino]-2-oxoethyl]indol-5-yl]carbamate;methane;2-methylpropan-2-ol

C59H68Cl2F2N10O10 — CID 158436862

IUPAC3-acetyl-1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-cyclopropylamino]-2-oxoethyl]indole-5-carbonyl azide;tert-butyl N-[3-acetyl-1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-cyclopropylamino]-2-oxoethyl]indol-5-yl]carbamate;methane;2-methylpropan-2-ol
SMILESC.CC(=O)c1cn(CC(=O)N(CC(=O)NCc2cccc(Cl)c2F)C2CC2)c2ccc(C(=O)N=[N+]=[N-])cc12.CC(=O)c1cn(CC(=O)N(CC(=O)NCc2cccc(Cl)c2F)C2CC2)c2ccc(NC(=O)OC(C)(C)C)cc12.CC(C)(C)O
InChIInChI=1S/C29H32ClFN4O5.C25H22ClFN6O4.C4H10O.CH4/c1-17(36)22-14-34(24-11-8-19(12-21(22)24)33-28(39)40-29(2,3)4)16-26(38)35(20-9-10-20)15-25(37)32-13-18-6-5-7-23(30)27(18)31;1-14(34)19-11-32(21-8-5-15(9-18(19)21)25(37)30-31-28)13-23(36)33(17-6-7-17)12-22(35)29-10-16-3-2-4-20(26)24(16)27;1-4(2,3)5;/h5-8,11-12,14,20H,9-10,13,15-16H2,1-4H3,(H,32,37)(H,33,39);2-5,8-9,11,17H,6-7,10,12-13H2,1H3,(H,29,35);5H,1-3H3;1H4
InChIKeyHCIIVTREGNAJJD-UHFFFAOYSA-N
MW1186.15 g/mol
LogP11.10
Rot. Bonds18

About 3-acetyl-1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-cyclopropylamino]-2-oxoethyl]indole-5-carbonyl azide;tert-butyl N-[3-acetyl-1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-cyclopropylamino]-2-oxoethyl]indol-5-yl]carbamate;methane;2-methylpropan-2-ol

3-acetyl-1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-cyclopropylamino]-2-oxoethyl]indole-5-carbonyl azide;tert-butyl N-[3-acetyl-1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-cyclopropylamino]-2-oxoethyl]indol-5-yl]carbamate;methane;2-methylpropan-2-ol (PubChem CID 158436862) has the molecular formula C59H68Cl2F2N10O10 and a molecular weight of 1186.15 g/mol. Its IUPAC name is 3-acetyl-1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-cyclopropylamino]-2-oxoethyl]indole-5-carbonyl azide;tert-butyl N-[3-acetyl-1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-cyclopropylamino]-2-oxoethyl]indol-5-yl]carbamate;methane;2-methylpropan-2-ol.

Molecular Properties

Compound Name3-acetyl-1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-cyclopropylamino]-2-oxoethyl]indole-5-carbonyl azide;tert-butyl N-[3-acetyl-1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-cyclopropylamino]-2-oxoethyl]indol-5-yl]carbamate;methane;2-methylpropan-2-ol
PubChem CID158436862
Molecular FormulaC59H68Cl2F2N10O10
Molecular Weight1186.15 g/mol
Exact Mass1184.45
IUPAC Name3-acetyl-1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-cyclopropylamino]-2-oxoethyl]indole-5-carbonyl azide;tert-butyl N-[3-acetyl-1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-cyclopropylamino]-2-oxoethyl]indol-5-yl]carbamate;methane;2-methylpropan-2-ol
SMILESC.CC(=O)c1cn(CC(=O)N(CC(=O)NCc2cccc(Cl)c2F)C2CC2)c2ccc(C(=O)N=[N+]=[N-])cc12.CC(=O)c1cn(CC(=O)N(CC(=O)NCc2cccc(Cl)c2F)C2CC2)c2ccc(NC(=O)OC(C)(C)C)cc12.CC(C)(C)O
InChIInChI=1S/C29H32ClFN4O5.C25H22ClFN6O4.C4H10O.CH4/c1-17(36)22-14-34(24-11-8-19(12-21(22)24)33-28(39)40-29(2,3)4)16-26(38)35(20-9-10-20)15-25(37)32-13-18-6-5-7-23(30)27(18)31;1-14(34)19-11-32(21-8-5-15(9-18(19)21)25(37)30-31-28)13-23(36)33(17-6-7-17)12-22(35)29-10-16-3-2-4-20(26)24(16)27;1-4(2,3)5;/h5-8,11-12,14,20H,9-10,13,15-16H2,1-4H3,(H,32,37)(H,33,39);2-5,8-9,11,17H,6-7,10,12-13H2,1H3,(H,29,35);5H,1-3H3;1H4
InChIKeyHCIIVTREGNAJJD-UHFFFAOYSA-N
XLogP11.10
TPSA267.21 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds18
Heavy Atoms83
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001186.15
LogP ≤ 511.10
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1012

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-acetyl-1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-cyclopropylamino]-2-oxoethyl]indole-5-carbonyl azide;tert-butyl N-[3-acetyl-1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-cyclopropylamino]-2-oxoethyl]indol-5-yl]carbamate;methane;2-methylpropan-2-ol with MolForge

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Related Compounds

(2S,4R)-1-[2-[3-acetyl-5-(cyclopropylcarbamoylamino)indol-1-yl]acetyl]-N-[(3-chloro-2-fluorophenyl)methyl]-4-fluoropyrrolidine-2-carboxamide
CID 91844671
tert-butyl (3S)-3-[[3-acetyl-1-[2-[(2S,4R)-2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indole-6-carbonyl]amino]pyrrolidine-1-carboxylate
CID 118322336
(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
cyclopropylmethyl N-[3-acetyl-1-[2-[(2S,4R)-2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indol-5-yl]carbamate
CID 118322362
(2S,4R)-1-[2-[3-acetyl-5-(3,3-difluoropiperidine-1-carbonyl)indol-1-yl]acetyl]-N-[(3-chloro-2-fluorophenyl)methyl]-4-fluoropyrrolidine-2-carboxamide
CID 118322364
(2S,4R)-1-[2-[3-acetyl-5-[(1-methylcyclopropyl)carbamoylamino]indol-1-yl]acetyl]-N-[(3-chloro-2-fluorophenyl)methyl]-4-fluoropyrrolidine-2-carboxamide
CID 118322374
(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
(2S,4R)-1-[2-[3-acetyl-5-(propan-2-ylcarbamoylamino)indol-1-yl]acetyl]-N-[(3-chloro-2-fluorophenyl)methyl]-4-fluoropyrrolidine-2-carboxamide
CID 118322386
tert-butyl N-[3-acetyl-1-[2-[(2S,4R)-2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indol-6-yl]carbamate
CID 118322387
3-acetyl-1-[2-[(2S,4R)-2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-N-cyclopropylindole-5-carboxamide
CID 118322413
(2S,4R)-1-(2-(3-acetyl-5-(3,3,3-trifluoropropanamido)-1H-indol-1-yl)acetyl)-N-(2'-chloro-2-fluorobiphenyl-3-yl)-4-fluoropyrrolidine-2-carboxamide
CID 118322420
3-(3-Acetyl-1-(2-((2S,4R)-2-((3-chloro-2-fluorobenzyl)carbamoyl)-4-fluoropyrrolidin-1-yl)-2-oxoethyl)-1H-indol-5-yl)propiolic acid
CID 118322896

Frequently Asked Questions

What is the IUPAC name of 3-acetyl-1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-cyclopropylamino]-2-oxoethyl]indole-5-carbonyl azide;tert-butyl N-[3-acetyl-1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-cyclopropylamino]-2-oxoethyl]indol-5-yl]carbamate;methane;2-methylpropan-2-ol?
The IUPAC name of 3-acetyl-1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-cyclopropylamino]-2-oxoethyl]indole-5-carbonyl azide;tert-butyl N-[3-acetyl-1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-cyclopropylamino]-2-oxoethyl]indol-5-yl]carbamate;methane;2-methylpropan-2-ol (CID 158436862) is 3-acetyl-1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-cyclopropylamino]-2-oxoethyl]indole-5-carbonyl azide;tert-butyl N-[3-acetyl-1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-cyclopropylamino]-2-oxoethyl]indol-5-yl]carbamate;methane;2-methylpropan-2-ol.
What is the SMILES notation for 3-acetyl-1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-cyclopropylamino]-2-oxoethyl]indole-5-carbonyl azide;tert-butyl N-[3-acetyl-1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-cyclopropylamino]-2-oxoethyl]indol-5-yl]carbamate;methane;2-methylpropan-2-ol?
The canonical SMILES for 3-acetyl-1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-cyclopropylamino]-2-oxoethyl]indole-5-carbonyl azide;tert-butyl N-[3-acetyl-1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-cyclopropylamino]-2-oxoethyl]indol-5-yl]carbamate;methane;2-methylpropan-2-ol is C.CC(=O)c1cn(CC(=O)N(CC(=O)NCc2cccc(Cl)c2F)C2CC2)c2ccc(C(=O)N=[N+]=[N-])cc12.CC(=O)c1cn(CC(=O)N(CC(=O)NCc2cccc(Cl)c2F)C2CC2)c2ccc(NC(=O)OC(C)(C)C)cc12.CC(C)(C)O.
What is the InChIKey of 3-acetyl-1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-cyclopropylamino]-2-oxoethyl]indole-5-carbonyl azide;tert-butyl N-[3-acetyl-1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-cyclopropylamino]-2-oxoethyl]indol-5-yl]carbamate;methane;2-methylpropan-2-ol?
The InChIKey is HCIIVTREGNAJJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32ClFN4O5.C25H22ClFN6O4.C4H10O.CH4/c1-17(36)22-14-34(24-11-8-19(12-21(22)24)33-28(39)40-29(2,3)4)16-26(38)35(20-9-10-20)15-25(37)32-13-18-6-5-7-23(30)27(18)31;1-14(34)19-11-32(21-8-5-15(9-18(19)21)25(37)30-31-28)13-23(36)33(17-6-7-17)12-22(35)29-10-16-3-2-4-20(26)24(16)27;1-4(2,3)5;/h5-8,11-12,14,20H,9-10,13,15-16H2,1-4H3,(H,32,37)(H,33,39);2-5,8-9,11,17H,6-7,10,12-13H2,1H3,(H,29,35);5H,1-3H3;1H4.
What are the key properties of 3-acetyl-1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-cyclopropylamino]-2-oxoethyl]indole-5-carbonyl azide;tert-butyl N-[3-acetyl-1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-cyclopropylamino]-2-oxoethyl]indol-5-yl]carbamate;methane;2-methylpropan-2-ol?
3-acetyl-1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-cyclopropylamino]-2-oxoethyl]indole-5-carbonyl azide;tert-butyl N-[3-acetyl-1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-cyclopropylamino]-2-oxoethyl]indol-5-yl]carbamate;methane;2-methylpropan-2-ol has a molecular weight of 1186.15 g/mol, XLogP of 11.10, 18 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 3-acetyl-1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-cyclopropylamino]-2-oxoethyl]indole-5-carbonyl azide;tert-butyl N-[3-acetyl-1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-cyclopropylamino]-2-oxoethyl]indol-5-yl]carbamate;methane;2-methylpropan-2-ol is sourced from PubChem (CID 158436862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).