2-(3-acetyl-6-aminoindol-1-yl)-N-[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-N-cyclopropylacetamide;tert-butyl N-[3-acetyl-1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-cyclopropylamino]-2-oxoethyl]indol-6-yl]carbamate;2,2,2-trifluoroacetic acid

C55H57Cl2F5N8O10 — CID 159412625

IUPAC2-(3-acetyl-6-aminoindol-1-yl)-N-[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-N-cyclopropylacetamide;tert-butyl N-[3-acetyl-1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-cyclopropylamino]-2-oxoethyl]indol-6-yl]carbamate;2,2,2-trifluoroacetic acid
SMILESCC(=O)c1cn(CC(=O)N(CC(=O)NCc2cccc(Cl)c2F)C2CC2)c2cc(N)ccc12.CC(=O)c1cn(CC(=O)N(CC(=O)NCc2cccc(Cl)c2F)C2CC2)c2cc(NC(=O)OC(C)(C)C)ccc12.O=C(O)C(F)(F)F
InChIInChI=1S/C29H32ClFN4O5.C24H24ClFN4O3.C2HF3O2/c1-17(36)22-14-34(24-12-19(8-11-21(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(31)19-11-29(21-9-16(27)5-8-18(19)21)13-23(33)30(17-6-7-17)12-22(32)28-10-15-3-2-4-20(25)24(15)26;3-2(4,5)1(6)7/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,6-7,10,12-13,27H2,1H3,(H,28,32);(H,6,7)
InChIKeyCITXUHJZJCINTO-UHFFFAOYSA-N
MW1156.00 g/mol
LogP9.45
Rot. Bonds17

About 2-(3-acetyl-6-aminoindol-1-yl)-N-[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-N-cyclopropylacetamide;tert-butyl N-[3-acetyl-1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-cyclopropylamino]-2-oxoethyl]indol-6-yl]carbamate;2,2,2-trifluoroacetic acid

2-(3-acetyl-6-aminoindol-1-yl)-N-[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-N-cyclopropylacetamide;tert-butyl N-[3-acetyl-1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-cyclopropylamino]-2-oxoethyl]indol-6-yl]carbamate;2,2,2-trifluoroacetic acid (PubChem CID 159412625) has the molecular formula C55H57Cl2F5N8O10 and a molecular weight of 1156.00 g/mol. Its IUPAC name is 2-(3-acetyl-6-aminoindol-1-yl)-N-[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-N-cyclopropylacetamide;tert-butyl N-[3-acetyl-1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-cyclopropylamino]-2-oxoethyl]indol-6-yl]carbamate;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name2-(3-acetyl-6-aminoindol-1-yl)-N-[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-N-cyclopropylacetamide;tert-butyl N-[3-acetyl-1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-cyclopropylamino]-2-oxoethyl]indol-6-yl]carbamate;2,2,2-trifluoroacetic acid
PubChem CID159412625
Molecular FormulaC55H57Cl2F5N8O10
Molecular Weight1156.00 g/mol
Exact Mass1154.35
IUPAC Name2-(3-acetyl-6-aminoindol-1-yl)-N-[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-N-cyclopropylacetamide;tert-butyl N-[3-acetyl-1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-cyclopropylamino]-2-oxoethyl]indol-6-yl]carbamate;2,2,2-trifluoroacetic acid
SMILESCC(=O)c1cn(CC(=O)N(CC(=O)NCc2cccc(Cl)c2F)C2CC2)c2cc(N)ccc12.CC(=O)c1cn(CC(=O)N(CC(=O)NCc2cccc(Cl)c2F)C2CC2)c2cc(NC(=O)OC(C)(C)C)ccc12.O=C(O)C(F)(F)F
InChIInChI=1S/C29H32ClFN4O5.C24H24ClFN4O3.C2HF3O2/c1-17(36)22-14-34(24-12-19(8-11-21(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(31)19-11-29(21-9-16(27)5-8-18(19)21)13-23(33)30(17-6-7-17)12-22(32)28-10-15-3-2-4-20(25)24(15)26;3-2(4,5)1(6)7/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,6-7,10,12-13,27H2,1H3,(H,28,32);(H,6,7)
InChIKeyCITXUHJZJCINTO-UHFFFAOYSA-N
XLogP9.45
TPSA244.47 Ų
H-Bond Donors5
H-Bond Acceptors12
Rotatable Bonds17
Heavy Atoms80
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001156.00
LogP ≤ 59.45
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

Analyze 2-(3-acetyl-6-aminoindol-1-yl)-N-[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-N-cyclopropylacetamide;tert-butyl N-[3-acetyl-1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-cyclopropylamino]-2-oxoethyl]indol-6-yl]carbamate;2,2,2-trifluoroacetic acid with MolForge

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Related Compounds

(2S,4R)-1-(2-(3-acetyl-6-(trifluoromethylsulfon-amido)-1H-indol-1-yl)acetyl)-N-(3-chloro-2-fluorobenzyl)-4-fluoropyrrolidine-2-carboxamide
CID 91844727
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
(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
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
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
tert-butyl 3-[[[3-acetyl-1-[2-[(2S,4R)-2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indole-6-carbonyl]amino]methyl]pyrrolidine-1-carboxylate
CID 118324215
N-[3-acetyl-1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-cyclopropylamino]-2-oxoethyl]indol-6-yl]-3,3-difluoropiperidine-1-carboxamide
CID 130299677
2-(3-acetyl-6-aminoindol-1-yl)-N-[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-N-cyclopropylacetamide
CID 130300021
tert-butyl N-[3-acetyl-1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-cyclopropylamino]-2-oxoethyl]indol-6-yl]carbamate
CID 130322634
tert-butyl N-[3-acetyl-1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-cyclopropylamino]-2-oxoethyl]indol-5-yl]carbamate
CID 130324847
2-(5-chloro-1H-indol-3-yl)-N-[3-[4-[3-[[2-(5-chloro-1H-indol-3-yl)-2-oxoacetyl]amino]propylamino]butylamino]propyl]-2-oxoacetamide;bis(2,2,2-trifluoroacetic acid)
CID 155537009

Frequently Asked Questions

What is the IUPAC name of 2-(3-acetyl-6-aminoindol-1-yl)-N-[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-N-cyclopropylacetamide;tert-butyl N-[3-acetyl-1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-cyclopropylamino]-2-oxoethyl]indol-6-yl]carbamate;2,2,2-trifluoroacetic acid?
The IUPAC name of 2-(3-acetyl-6-aminoindol-1-yl)-N-[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-N-cyclopropylacetamide;tert-butyl N-[3-acetyl-1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-cyclopropylamino]-2-oxoethyl]indol-6-yl]carbamate;2,2,2-trifluoroacetic acid (CID 159412625) is 2-(3-acetyl-6-aminoindol-1-yl)-N-[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-N-cyclopropylacetamide;tert-butyl N-[3-acetyl-1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-cyclopropylamino]-2-oxoethyl]indol-6-yl]carbamate;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 2-(3-acetyl-6-aminoindol-1-yl)-N-[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-N-cyclopropylacetamide;tert-butyl N-[3-acetyl-1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-cyclopropylamino]-2-oxoethyl]indol-6-yl]carbamate;2,2,2-trifluoroacetic acid?
The canonical SMILES for 2-(3-acetyl-6-aminoindol-1-yl)-N-[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-N-cyclopropylacetamide;tert-butyl N-[3-acetyl-1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-cyclopropylamino]-2-oxoethyl]indol-6-yl]carbamate;2,2,2-trifluoroacetic acid is CC(=O)c1cn(CC(=O)N(CC(=O)NCc2cccc(Cl)c2F)C2CC2)c2cc(N)ccc12.CC(=O)c1cn(CC(=O)N(CC(=O)NCc2cccc(Cl)c2F)C2CC2)c2cc(NC(=O)OC(C)(C)C)ccc12.O=C(O)C(F)(F)F.
What is the InChIKey of 2-(3-acetyl-6-aminoindol-1-yl)-N-[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-N-cyclopropylacetamide;tert-butyl N-[3-acetyl-1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-cyclopropylamino]-2-oxoethyl]indol-6-yl]carbamate;2,2,2-trifluoroacetic acid?
The InChIKey is CITXUHJZJCINTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32ClFN4O5.C24H24ClFN4O3.C2HF3O2/c1-17(36)22-14-34(24-12-19(8-11-21(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(31)19-11-29(21-9-16(27)5-8-18(19)21)13-23(33)30(17-6-7-17)12-22(32)28-10-15-3-2-4-20(25)24(15)26;3-2(4,5)1(6)7/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,6-7,10,12-13,27H2,1H3,(H,28,32);(H,6,7).
What are the key properties of 2-(3-acetyl-6-aminoindol-1-yl)-N-[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-N-cyclopropylacetamide;tert-butyl N-[3-acetyl-1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-cyclopropylamino]-2-oxoethyl]indol-6-yl]carbamate;2,2,2-trifluoroacetic acid?
2-(3-acetyl-6-aminoindol-1-yl)-N-[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-N-cyclopropylacetamide;tert-butyl N-[3-acetyl-1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-cyclopropylamino]-2-oxoethyl]indol-6-yl]carbamate;2,2,2-trifluoroacetic acid has a molecular weight of 1156.00 g/mol, XLogP of 9.45, 17 rotatable bonds, 5 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-acetyl-6-aminoindol-1-yl)-N-[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-N-cyclopropylacetamide;tert-butyl N-[3-acetyl-1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-cyclopropylamino]-2-oxoethyl]indol-6-yl]carbamate;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 159412625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).