(2S)-3-[8-(2-chloro-4-cyanophenyl)quinolin-5-yl]-2-[(4-chloro-1H-indole-5-carbonyl)amino]propanoic acid

C28H18Cl2N4O3 — CID 146615251

IUPAC(2S)-3-[8-(2-chloro-4-cyanophenyl)quinolin-5-yl]-2-[(4-chloro-1H-indole-5-carbonyl)amino]propanoic acid
SMILESN#Cc1ccc(-c2ccc(C[C@H](NC(=O)c3ccc4[nH]ccc4c3Cl)C(=O)O)c3cccnc23)c(Cl)c1
InChIInChI=1S/C28H18Cl2N4O3/c29-22-12-15(14-31)3-5-18(22)19-6-4-16(17-2-1-10-33-26(17)19)13-24(28(36)37)34-27(35)21-7-8-23-20(25(21)30)9-11-32-23/h1-12,24,32H,13H2,(H,34,35)(H,36,37)/t24-/m0/s1
InChIKeyPGOUZNGHBVEOSZ-DEOSSOPVSA-N
MW529.38 g/mol
LogP5.99
Rot. Bonds6

About (2S)-3-[8-(2-chloro-4-cyanophenyl)quinolin-5-yl]-2-[(4-chloro-1H-indole-5-carbonyl)amino]propanoic acid

(2S)-3-[8-(2-chloro-4-cyanophenyl)quinolin-5-yl]-2-[(4-chloro-1H-indole-5-carbonyl)amino]propanoic acid (PubChem CID 146615251) has the molecular formula C28H18Cl2N4O3 and a molecular weight of 529.38 g/mol. Its IUPAC name is (2S)-3-[8-(2-chloro-4-cyanophenyl)quinolin-5-yl]-2-[(4-chloro-1H-indole-5-carbonyl)amino]propanoic acid.

Molecular Properties

Compound Name(2S)-3-[8-(2-chloro-4-cyanophenyl)quinolin-5-yl]-2-[(4-chloro-1H-indole-5-carbonyl)amino]propanoic acid
PubChem CID146615251
Molecular FormulaC28H18Cl2N4O3
Molecular Weight529.38 g/mol
Exact Mass528.08
IUPAC Name(2S)-3-[8-(2-chloro-4-cyanophenyl)quinolin-5-yl]-2-[(4-chloro-1H-indole-5-carbonyl)amino]propanoic acid
SMILESN#Cc1ccc(-c2ccc(C[C@H](NC(=O)c3ccc4[nH]ccc4c3Cl)C(=O)O)c3cccnc23)c(Cl)c1
InChIInChI=1S/C28H18Cl2N4O3/c29-22-12-15(14-31)3-5-18(22)19-6-4-16(17-2-1-10-33-26(17)19)13-24(28(36)37)34-27(35)21-7-8-23-20(25(21)30)9-11-32-23/h1-12,24,32H,13H2,(H,34,35)(H,36,37)/t24-/m0/s1
InChIKeyPGOUZNGHBVEOSZ-DEOSSOPVSA-N
XLogP5.99
TPSA118.87 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500529.38
LogP ≤ 55.99
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

3-[8-(2-chloro-4-cyanophenyl)quinolin-5-yl]-2-[[4-(1,1-dioxo-1,4-thiazinan-4-yl)-2,6-difluorobenzoyl]amino]propanoic acid
CID 146567193
(2S)-3-[8-(2-chloro-4-cyanophenyl)quinolin-5-yl]-2-[[2,6-difluoro-4-[(2R)-2-(trifluoromethyl)piperazin-1-yl]benzoyl]amino]propanoic acid
CID 146566845
(2S)-3-[8-(2-chloro-4-cyanophenyl)quinolin-5-yl]-2-[[2,6-difluoro-4-[(3S)-3-propan-2-ylmorpholin-4-yl]benzoyl]amino]propanoic acid
CID 146615014
tert-butyl 4-[[[(2S)-3-[8-(2-chloro-4-cyanophenyl)quinolin-5-yl]-1-methoxy-1-oxopropan-2-yl]amino]methyl]-3,5-difluorobenzoate
CID 172754659
2-[(2,6-difluorobenzoyl)amino]-3-[8-(5-fluoroquinolin-8-yl)quinolin-5-yl]propanoic acid
CID 146566997
(2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[8-(2-oxochromen-3-yl)quinolin-5-yl]propanoic acid
CID 146614493
(2S)-3-[8-(4-chloroisoquinolin-3-yl)quinolin-5-yl]-2-[(2,6-difluorobenzoyl)amino]propanoic acid
CID 146567076
(2S)-3-[8-(2-chloro-4-methylphenyl)quinolin-5-yl]-2-[[2,6-difluoro-4-[(2S)-2-methylmorpholin-4-yl]benzoyl]amino]propanoic acid
CID 163690761
(2S)-3-[8-[2-chloro-6-(difluoromethoxy)-4-fluorophenyl]quinolin-5-yl]-2-[(2,6-difluorobenzoyl)amino]propanoic acid
CID 146615238
(2S)-3-[8-(2-chloro-4-methylphenyl)quinolin-5-yl]-2-[[2,6-difluoro-4-[[2,2,2-trifluoro-1-(oxan-4-yl)ethyl]amino]benzoyl]amino]propanoic acid
CID 163716146
2-[(2,6-dichlorobenzoyl)amino]-3-[5-(4,5-difluoro-2-methoxyphenyl)quinolin-8-yl]propanoic acid
CID 146585060
(2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[5-(3-fluoro-2-methoxyphenyl)quinolin-8-yl]propanoic acid
CID 146584666

Frequently Asked Questions

What is the IUPAC name of (2S)-3-[8-(2-chloro-4-cyanophenyl)quinolin-5-yl]-2-[(4-chloro-1H-indole-5-carbonyl)amino]propanoic acid?
The IUPAC name of (2S)-3-[8-(2-chloro-4-cyanophenyl)quinolin-5-yl]-2-[(4-chloro-1H-indole-5-carbonyl)amino]propanoic acid (CID 146615251) is (2S)-3-[8-(2-chloro-4-cyanophenyl)quinolin-5-yl]-2-[(4-chloro-1H-indole-5-carbonyl)amino]propanoic acid.
What is the SMILES notation for (2S)-3-[8-(2-chloro-4-cyanophenyl)quinolin-5-yl]-2-[(4-chloro-1H-indole-5-carbonyl)amino]propanoic acid?
The canonical SMILES for (2S)-3-[8-(2-chloro-4-cyanophenyl)quinolin-5-yl]-2-[(4-chloro-1H-indole-5-carbonyl)amino]propanoic acid is N#Cc1ccc(-c2ccc(C[C@H](NC(=O)c3ccc4[nH]ccc4c3Cl)C(=O)O)c3cccnc23)c(Cl)c1.
What is the InChIKey of (2S)-3-[8-(2-chloro-4-cyanophenyl)quinolin-5-yl]-2-[(4-chloro-1H-indole-5-carbonyl)amino]propanoic acid?
The InChIKey is PGOUZNGHBVEOSZ-DEOSSOPVSA-N. The full InChI is InChI=1S/C28H18Cl2N4O3/c29-22-12-15(14-31)3-5-18(22)19-6-4-16(17-2-1-10-33-26(17)19)13-24(28(36)37)34-27(35)21-7-8-23-20(25(21)30)9-11-32-23/h1-12,24,32H,13H2,(H,34,35)(H,36,37)/t24-/m0/s1.
What are the key properties of (2S)-3-[8-(2-chloro-4-cyanophenyl)quinolin-5-yl]-2-[(4-chloro-1H-indole-5-carbonyl)amino]propanoic acid?
(2S)-3-[8-(2-chloro-4-cyanophenyl)quinolin-5-yl]-2-[(4-chloro-1H-indole-5-carbonyl)amino]propanoic acid has a molecular weight of 529.38 g/mol, XLogP of 5.99, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-[8-(2-chloro-4-cyanophenyl)quinolin-5-yl]-2-[(4-chloro-1H-indole-5-carbonyl)amino]propanoic acid is sourced from PubChem (CID 146615251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).