3-acetyl-1-[2-[3-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]indole-5-carboxylic acid

C26H23ClFN3O5 — CID 77462482

IUPAC3-acetyl-1-[2-[3-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]indole-5-carboxylic acid
SMILESCC(=O)c1cn(CC(=O)N2C(C(=O)NCc3cccc(Cl)c3F)CC3CC32)c2ccc(C(=O)O)cc12
InChIInChI=1S/C26H23ClFN3O5/c1-13(32)18-11-30(20-6-5-14(26(35)36)7-17(18)20)12-23(33)31-21-8-16(21)9-22(31)25(34)29-10-15-3-2-4-19(27)24(15)28/h2-7,11,16,21-22H,8-10,12H2,1H3,(H,29,34)(H,35,36)
InChIKeySDHDEQQIJVZQIG-UHFFFAOYSA-N
MW511.94 g/mol
LogP3.64
Rot. Bonds7

About 3-acetyl-1-[2-[3-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]indole-5-carboxylic acid

3-acetyl-1-[2-[3-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]indole-5-carboxylic acid (PubChem CID 77462482) has the molecular formula C26H23ClFN3O5 and a molecular weight of 511.94 g/mol. Its IUPAC name is 3-acetyl-1-[2-[3-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]indole-5-carboxylic acid.

Molecular Properties

Compound Name3-acetyl-1-[2-[3-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]indole-5-carboxylic acid
PubChem CID77462482
Molecular FormulaC26H23ClFN3O5
Molecular Weight511.94 g/mol
Exact Mass511.13
IUPAC Name3-acetyl-1-[2-[3-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]indole-5-carboxylic acid
SMILESCC(=O)c1cn(CC(=O)N2C(C(=O)NCc3cccc(Cl)c3F)CC3CC32)c2ccc(C(=O)O)cc12
InChIInChI=1S/C26H23ClFN3O5/c1-13(32)18-11-30(20-6-5-14(26(35)36)7-17(18)20)12-23(33)31-21-8-16(21)9-22(31)25(34)29-10-15-3-2-4-19(27)24(15)28/h2-7,11,16,21-22H,8-10,12H2,1H3,(H,29,34)(H,35,36)
InChIKeySDHDEQQIJVZQIG-UHFFFAOYSA-N
XLogP3.64
TPSA108.71 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500511.94
LogP ≤ 53.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 3-acetyl-1-[2-[3-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]indole-5-carboxylic acid with MolForge

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Related Compounds

(S)-4-(1-(5-chloro-1-(3-chlorobenzyl)-1H-indole-7-carboxamido)ethyl)benzoic acid
CID 24765768
(S)-4-(1-(5-chloro-1-(4-(trifluoromethyl)benzyl)-1H-indole-7-carboxamido)ethyl)benzoic acid
CID 46890660
(S)-4-(1-(1-(3-chlorobenzyl)-1H-indole-7-carboxamido)ethyl)benzoic acid
CID 24765672
(S)-4-(1-(1-(3-chlorobenzyl)-3-methyl-1H-indole-7-carboxamido)ethyl)benzoic acid
CID 24765766
1-[(4-chloro-3-quinolyl)methyl]-6-fluoro-5-methyl-3-(2-oxo-1H-pyridin-3-yl)indole-2-carboxylic acid
CID 58241015
(10R,14S)-14-[4-[3-chloro-2-fluoro-6-(trifluoromethyl)phenyl]-6-oxo-2,3-dihydropyridin-1-yl]-10-methyl-9-oxo-8,16-diazatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaene-4-carboxylic acid
CID 90060491
(13R,17S)-17-[4-(3-chloro-2,6-difluorophenyl)-6-oxo-2,3-dihydropyridin-1-yl]-6,13-dimethyl-12-oxo-7,11,19-triazatetracyclo[16.3.1.02,10.04,8]docosa-1(22),2(10),3,5,8,18,20-heptaene-5-carboxylic acid
CID 90060510
(10R,14S)-5-amino-14-[4-(3-chloro-2,6-difluorophenyl)-6-oxo-2,3-dihydropyridin-1-yl]-10-methyl-9-oxo-8,16-diazatricyclo[13.3.1.02,7]nonadeca-1(19),2,4,6,15,17-hexaene-4-carboxylic acid
CID 90060514
3-[4-[3-[2-(methylamino)ethyl]indol-1-yl]-2,5-dioxopyrrol-3-yl]-1H-indole-5-carboxylic acid
CID 44453259
(S)-4-(1-(1-(3-chlorobenzyl)-5-fluoro-1H-indole-7-carboxamido)ethyl)benzoic acid
CID 46890616
1-[(2-chloro-5-fluoro-3-pyridyl)methyl]-6-fluoro-5-methyl-3-(2-oxo-1H-pyridin-3-yl)indole-2-carboxylic acid
CID 72723787
1-[(6-chloro-3-pyridyl)methyl]-6-fluoro-5-methyl-3-(2-oxo-1H-pyridin-3-yl)indole-2-carboxylic acid
CID 72723788

Frequently Asked Questions

What is the IUPAC name of 3-acetyl-1-[2-[3-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]indole-5-carboxylic acid?
The IUPAC name of 3-acetyl-1-[2-[3-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]indole-5-carboxylic acid (CID 77462482) is 3-acetyl-1-[2-[3-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]indole-5-carboxylic acid.
What is the SMILES notation for 3-acetyl-1-[2-[3-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]indole-5-carboxylic acid?
The canonical SMILES for 3-acetyl-1-[2-[3-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]indole-5-carboxylic acid is CC(=O)c1cn(CC(=O)N2C(C(=O)NCc3cccc(Cl)c3F)CC3CC32)c2ccc(C(=O)O)cc12.
What is the InChIKey of 3-acetyl-1-[2-[3-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]indole-5-carboxylic acid?
The InChIKey is SDHDEQQIJVZQIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23ClFN3O5/c1-13(32)18-11-30(20-6-5-14(26(35)36)7-17(18)20)12-23(33)31-21-8-16(21)9-22(31)25(34)29-10-15-3-2-4-19(27)24(15)28/h2-7,11,16,21-22H,8-10,12H2,1H3,(H,29,34)(H,35,36).
What are the key properties of 3-acetyl-1-[2-[3-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]indole-5-carboxylic acid?
3-acetyl-1-[2-[3-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]indole-5-carboxylic acid has a molecular weight of 511.94 g/mol, XLogP of 3.64, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-acetyl-1-[2-[3-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]indole-5-carboxylic acid is sourced from PubChem (CID 77462482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).