4-[(1S)-1-[[1-[(7-chloroquinolin-2-yl)methyl]-5-(4-fluorophenyl)indole-7-carbonyl]amino]ethyl]benzoic acid

C34H25ClFN3O3 — CID 176771426

IUPAC4-[(1S)-1-[[1-[(7-chloroquinolin-2-yl)methyl]-5-(4-fluorophenyl)indole-7-carbonyl]amino]ethyl]benzoic acid
SMILESC[C@H](NC(=O)c1cc(-c2ccc(F)cc2)cc2ccn(Cc3ccc4ccc(Cl)cc4n3)c12)c1ccc(C(=O)O)cc1
InChIInChI=1S/C34H25ClFN3O3/c1-20(21-2-4-24(5-3-21)34(41)42)37-33(40)30-17-26(22-7-11-28(36)12-8-22)16-25-14-15-39(32(25)30)19-29-13-9-23-6-10-27(35)18-31(23)38-29/h2-18,20H,19H2,1H3,(H,37,40)(H,41,42)/t20-/m0/s1
InChIKeyGGWONILERZUYGD-FQEVSTJZSA-N
MW578.04 g/mol
LogP7.89
Rot. Bonds7

About 4-[(1S)-1-[[1-[(7-chloroquinolin-2-yl)methyl]-5-(4-fluorophenyl)indole-7-carbonyl]amino]ethyl]benzoic acid

4-[(1S)-1-[[1-[(7-chloroquinolin-2-yl)methyl]-5-(4-fluorophenyl)indole-7-carbonyl]amino]ethyl]benzoic acid (PubChem CID 176771426) has the molecular formula C34H25ClFN3O3 and a molecular weight of 578.04 g/mol. Its IUPAC name is 4-[(1S)-1-[[1-[(7-chloroquinolin-2-yl)methyl]-5-(4-fluorophenyl)indole-7-carbonyl]amino]ethyl]benzoic acid.

Molecular Properties

Compound Name4-[(1S)-1-[[1-[(7-chloroquinolin-2-yl)methyl]-5-(4-fluorophenyl)indole-7-carbonyl]amino]ethyl]benzoic acid
PubChem CID176771426
Molecular FormulaC34H25ClFN3O3
Molecular Weight578.04 g/mol
Exact Mass577.16
IUPAC Name4-[(1S)-1-[[1-[(7-chloroquinolin-2-yl)methyl]-5-(4-fluorophenyl)indole-7-carbonyl]amino]ethyl]benzoic acid
SMILESC[C@H](NC(=O)c1cc(-c2ccc(F)cc2)cc2ccn(Cc3ccc4ccc(Cl)cc4n3)c12)c1ccc(C(=O)O)cc1
InChIInChI=1S/C34H25ClFN3O3/c1-20(21-2-4-24(5-3-21)34(41)42)37-33(40)30-17-26(22-7-11-28(36)12-8-22)16-25-14-15-39(32(25)30)19-29-13-9-23-6-10-27(35)18-31(23)38-29/h2-18,20H,19H2,1H3,(H,37,40)(H,41,42)/t20-/m0/s1
InChIKeyGGWONILERZUYGD-FQEVSTJZSA-N
XLogP7.89
TPSA84.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500578.04
LogP ≤ 57.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 4-[(1S)-1-[[1-[(7-chloroquinolin-2-yl)methyl]-5-(4-fluorophenyl)indole-7-carbonyl]amino]ethyl]benzoic 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
4-(1-(5-chloro-1-(4-(trifluoromethyl)benzyl)-1H-indole-7-carboxamido)cyclopropyl)benzoic acid
CID 25002382
(S)-4-(1-(1-(4-(trifluoromethyl)benzyl)-1H-indole-7-carboxamido)ethyl)benzoic acid
CID 46890659
(S)-4-(1-(5-chloro-1-(4-(trifluoromethyl)benzyl)-1H-indole-7-carboxamido)ethyl)benzoic acid
CID 46890660
(S)-4-(1-(1-(3-(trifluoromethyl)benzyl)-1H-indole-7-carboxamido)ethyl)benzoic acid
CID 24765671
(S)-4-(1-(1-(3-chlorobenzyl)-1H-indole-7-carboxamido)ethyl)benzoic acid
CID 24765672
(S)-4-(1-(3-chloro-1-(3-chlorobenzyl)-1H-indole-7-carboxamido)ethyl)benzoic acid
CID 24765675
(S)-4-(1-(1-(3-chlorobenzyl)-3-methyl-1H-indole-7-carboxamido)ethyl)benzoic acid
CID 24765766
(S)-4-(1-(1-(3-chlorobenzyl)-2-methyl-1H-indole-7-carboxamido)ethyl)benzoic acid
CID 24765769
1-[(4-chloro-3-quinolyl)methyl]-6-fluoro-5-methyl-3-(2-oxo-1H-pyridin-3-yl)indole-2-carboxylic acid
CID 58241015
6-chloro-5-{4-[2-(morpholin-4-yl)-2-oxoethyl]phenyl}-1H-indole-3-carboxylic acid
CID 86698746
(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

Frequently Asked Questions

What is the IUPAC name of 4-[(1S)-1-[[1-[(7-chloroquinolin-2-yl)methyl]-5-(4-fluorophenyl)indole-7-carbonyl]amino]ethyl]benzoic acid?
The IUPAC name of 4-[(1S)-1-[[1-[(7-chloroquinolin-2-yl)methyl]-5-(4-fluorophenyl)indole-7-carbonyl]amino]ethyl]benzoic acid (CID 176771426) is 4-[(1S)-1-[[1-[(7-chloroquinolin-2-yl)methyl]-5-(4-fluorophenyl)indole-7-carbonyl]amino]ethyl]benzoic acid.
What is the SMILES notation for 4-[(1S)-1-[[1-[(7-chloroquinolin-2-yl)methyl]-5-(4-fluorophenyl)indole-7-carbonyl]amino]ethyl]benzoic acid?
The canonical SMILES for 4-[(1S)-1-[[1-[(7-chloroquinolin-2-yl)methyl]-5-(4-fluorophenyl)indole-7-carbonyl]amino]ethyl]benzoic acid is C[C@H](NC(=O)c1cc(-c2ccc(F)cc2)cc2ccn(Cc3ccc4ccc(Cl)cc4n3)c12)c1ccc(C(=O)O)cc1.
What is the InChIKey of 4-[(1S)-1-[[1-[(7-chloroquinolin-2-yl)methyl]-5-(4-fluorophenyl)indole-7-carbonyl]amino]ethyl]benzoic acid?
The InChIKey is GGWONILERZUYGD-FQEVSTJZSA-N. The full InChI is InChI=1S/C34H25ClFN3O3/c1-20(21-2-4-24(5-3-21)34(41)42)37-33(40)30-17-26(22-7-11-28(36)12-8-22)16-25-14-15-39(32(25)30)19-29-13-9-23-6-10-27(35)18-31(23)38-29/h2-18,20H,19H2,1H3,(H,37,40)(H,41,42)/t20-/m0/s1.
What are the key properties of 4-[(1S)-1-[[1-[(7-chloroquinolin-2-yl)methyl]-5-(4-fluorophenyl)indole-7-carbonyl]amino]ethyl]benzoic acid?
4-[(1S)-1-[[1-[(7-chloroquinolin-2-yl)methyl]-5-(4-fluorophenyl)indole-7-carbonyl]amino]ethyl]benzoic acid has a molecular weight of 578.04 g/mol, XLogP of 7.89, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1S)-1-[[1-[(7-chloroquinolin-2-yl)methyl]-5-(4-fluorophenyl)indole-7-carbonyl]amino]ethyl]benzoic acid is sourced from PubChem (CID 176771426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).