3-cyclohexyl-1-(2-morpholin-4-yl-2-oxoethyl)-2-[2-(1H-pyrrol-3-yl)quinolin-6-yl]indole-6-carboxylic acid

C34H34N4O4 — CID 69362415

IUPAC3-cyclohexyl-1-(2-morpholin-4-yl-2-oxoethyl)-2-[2-(1H-pyrrol-3-yl)quinolin-6-yl]indole-6-carboxylic acid
SMILESO=C(O)c1ccc2c(C3CCCCC3)c(-c3ccc4nc(-c5cc[nH]c5)ccc4c3)n(CC(=O)N3CCOCC3)c2c1
InChIInChI=1S/C34H34N4O4/c39-31(37-14-16-42-17-15-37)21-38-30-19-25(34(40)41)6-9-27(30)32(22-4-2-1-3-5-22)33(38)24-8-11-28-23(18-24)7-10-29(36-28)26-12-13-35-20-26/h6-13,18-20,22,35H,1-5,14-17,21H2,(H,40,41)
InChIKeyNQDGEXZJNFBAPQ-UHFFFAOYSA-N
MW562.67 g/mol
LogP6.46
Rot. Bonds6

About 3-cyclohexyl-1-(2-morpholin-4-yl-2-oxoethyl)-2-[2-(1H-pyrrol-3-yl)quinolin-6-yl]indole-6-carboxylic acid

3-cyclohexyl-1-(2-morpholin-4-yl-2-oxoethyl)-2-[2-(1H-pyrrol-3-yl)quinolin-6-yl]indole-6-carboxylic acid (PubChem CID 69362415) has the molecular formula C34H34N4O4 and a molecular weight of 562.67 g/mol. Its IUPAC name is 3-cyclohexyl-1-(2-morpholin-4-yl-2-oxoethyl)-2-[2-(1H-pyrrol-3-yl)quinolin-6-yl]indole-6-carboxylic acid.

Molecular Properties

Compound Name3-cyclohexyl-1-(2-morpholin-4-yl-2-oxoethyl)-2-[2-(1H-pyrrol-3-yl)quinolin-6-yl]indole-6-carboxylic acid
PubChem CID69362415
Molecular FormulaC34H34N4O4
Molecular Weight562.67 g/mol
Exact Mass562.26
IUPAC Name3-cyclohexyl-1-(2-morpholin-4-yl-2-oxoethyl)-2-[2-(1H-pyrrol-3-yl)quinolin-6-yl]indole-6-carboxylic acid
SMILESO=C(O)c1ccc2c(C3CCCCC3)c(-c3ccc4nc(-c5cc[nH]c5)ccc4c3)n(CC(=O)N3CCOCC3)c2c1
InChIInChI=1S/C34H34N4O4/c39-31(37-14-16-42-17-15-37)21-38-30-19-25(34(40)41)6-9-27(30)32(22-4-2-1-3-5-22)33(38)24-8-11-28-23(18-24)7-10-29(36-28)26-12-13-35-20-26/h6-13,18-20,22,35H,1-5,14-17,21H2,(H,40,41)
InChIKeyNQDGEXZJNFBAPQ-UHFFFAOYSA-N
XLogP6.46
TPSA100.45 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500562.67
LogP ≤ 56.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

3-Cyclohexyl-1-(2-morpholin-4-YL-2-oxoethyl)-2-phenyl-1H-indole-6-carboxylic acid
CID 4369534
US8785489, 4-{[({4-[2-(ethoxycarbonyl)-1H-indol-5-yl]pyridin-2-yl}carbonyl)amino]methyl}benzoic acid
CID 45376871
3-Cyclohexyl-1-(2-morpholino-2-oxo-ethyl)-2-(p-tolyl)indole-6-carboxylic acid
CID 5275452
3-Cyclohexyl-1-[2-oxo-2-(4-pyrrolidin-1-yl-1-piperidyl)ethyl]-2-pyrazin-2-yl-indole-6-carboxylic acid
CID 10006732
4-(2-{(S)-2-[5-[2-(2-Aza-bicyclo[2.2.2]oct-2-yl)-1,1-dimethyl-2-oxo-ethyl]-2-(3,5-dimethyl-phenyl)-1H-indol-3-yl]-propylamino}-ethyl)-pyridine-2-carboxylic acid
CID 44341186
3-Cyclohexyl-1-(2-morpholino-2-oxo-ethyl)-2-pyrazin-2-yl-indole-6-carboxylic acid
CID 46232678
(E)-3-[4-[[4-[[3-cyclohexyl-1-methyl-2-(2-pyridyl)indole-6-carbonyl]amino]tetrahydropyran-4-carbonyl]amino]phenyl]prop-2-enoic acid
CID 54581741
(E)-3-[4-[[2-[[3-cyclohexyl-1-methyl-2-(6-quinolyl)indole-6-carbonyl]amino]-2-methyl-propanoyl]amino]phenyl]prop-2-enoic acid
CID 54581813
(E)-3-[4-[[2-[[3-cyclohexyl-1-methyl-2-(8-quinolyl)indole-6-carbonyl]amino]-2-methyl-propanoyl]amino]phenyl]prop-2-enoic acid
CID 54581814
5-[[(3S)-3-[[3-cyclohexyl-1-methyl-2-(2-pyridyl)indole-6-carbonyl]amino]piperidine-3-carbonyl]amino]-1-methyl-indole-2-carboxylic acid
CID 54582740
(E)-3-[4-[[4-[[3-cyclohexyl-1-methyl-2-(2-pyridyl)indole-6-carbonyl]amino]piperidine-4-carbonyl]amino]phenyl]prop-2-enoic acid
CID 54583703
(E)-3-[4-[[2-[[3-cyclohexyl-1-methyl-2-(3-quinolyl)indole-6-carbonyl]amino]-2-methyl-propanoyl]amino]phenyl]prop-2-enoic acid
CID 54583756

Frequently Asked Questions

What is the IUPAC name of 3-cyclohexyl-1-(2-morpholin-4-yl-2-oxoethyl)-2-[2-(1H-pyrrol-3-yl)quinolin-6-yl]indole-6-carboxylic acid?
The IUPAC name of 3-cyclohexyl-1-(2-morpholin-4-yl-2-oxoethyl)-2-[2-(1H-pyrrol-3-yl)quinolin-6-yl]indole-6-carboxylic acid (CID 69362415) is 3-cyclohexyl-1-(2-morpholin-4-yl-2-oxoethyl)-2-[2-(1H-pyrrol-3-yl)quinolin-6-yl]indole-6-carboxylic acid.
What is the SMILES notation for 3-cyclohexyl-1-(2-morpholin-4-yl-2-oxoethyl)-2-[2-(1H-pyrrol-3-yl)quinolin-6-yl]indole-6-carboxylic acid?
The canonical SMILES for 3-cyclohexyl-1-(2-morpholin-4-yl-2-oxoethyl)-2-[2-(1H-pyrrol-3-yl)quinolin-6-yl]indole-6-carboxylic acid is O=C(O)c1ccc2c(C3CCCCC3)c(-c3ccc4nc(-c5cc[nH]c5)ccc4c3)n(CC(=O)N3CCOCC3)c2c1.
What is the InChIKey of 3-cyclohexyl-1-(2-morpholin-4-yl-2-oxoethyl)-2-[2-(1H-pyrrol-3-yl)quinolin-6-yl]indole-6-carboxylic acid?
The InChIKey is NQDGEXZJNFBAPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H34N4O4/c39-31(37-14-16-42-17-15-37)21-38-30-19-25(34(40)41)6-9-27(30)32(22-4-2-1-3-5-22)33(38)24-8-11-28-23(18-24)7-10-29(36-28)26-12-13-35-20-26/h6-13,18-20,22,35H,1-5,14-17,21H2,(H,40,41).
What are the key properties of 3-cyclohexyl-1-(2-morpholin-4-yl-2-oxoethyl)-2-[2-(1H-pyrrol-3-yl)quinolin-6-yl]indole-6-carboxylic acid?
3-cyclohexyl-1-(2-morpholin-4-yl-2-oxoethyl)-2-[2-(1H-pyrrol-3-yl)quinolin-6-yl]indole-6-carboxylic acid has a molecular weight of 562.67 g/mol, XLogP of 6.46, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyclohexyl-1-(2-morpholin-4-yl-2-oxoethyl)-2-[2-(1H-pyrrol-3-yl)quinolin-6-yl]indole-6-carboxylic acid is sourced from PubChem (CID 69362415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).