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

C34H34N4O4 — CID 11671316

IUPAC3-cyclohexyl-1-(2-morpholin-4-yl-2-oxoethyl)-2-[2-(1H-pyrrol-2-yl)quinolin-6-yl]indole-6-carboxylic acid
SMILESO=C(O)c1ccc2c(C3CCCCC3)c(-c3ccc4nc(-c5ccc[nH]5)ccc4c3)n(CC(=O)N3CCOCC3)c2c1
InChIInChI=1S/C34H34N4O4/c39-31(37-15-17-42-18-16-37)21-38-30-20-25(34(40)41)8-11-26(30)32(22-5-2-1-3-6-22)33(38)24-10-12-27-23(19-24)9-13-29(36-27)28-7-4-14-35-28/h4,7-14,19-20,22,35H,1-3,5-6,15-18,21H2,(H,40,41)
InChIKeyMGJVBEZVIVLTMX-UHFFFAOYSA-N
MW562.67 g/mol
LogP6.46
Rot. Bonds6

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

3-cyclohexyl-1-(2-morpholin-4-yl-2-oxoethyl)-2-[2-(1H-pyrrol-2-yl)quinolin-6-yl]indole-6-carboxylic acid (PubChem CID 11671316) 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-2-yl)quinolin-6-yl]indole-6-carboxylic acid.

Molecular Properties

Compound Name3-cyclohexyl-1-(2-morpholin-4-yl-2-oxoethyl)-2-[2-(1H-pyrrol-2-yl)quinolin-6-yl]indole-6-carboxylic acid
PubChem CID11671316
Molecular FormulaC34H34N4O4
Molecular Weight562.67 g/mol
Exact Mass562.26
IUPAC Name3-cyclohexyl-1-(2-morpholin-4-yl-2-oxoethyl)-2-[2-(1H-pyrrol-2-yl)quinolin-6-yl]indole-6-carboxylic acid
SMILESO=C(O)c1ccc2c(C3CCCCC3)c(-c3ccc4nc(-c5ccc[nH]5)ccc4c3)n(CC(=O)N3CCOCC3)c2c1
InChIInChI=1S/C34H34N4O4/c39-31(37-15-17-42-18-16-37)21-38-30-20-25(34(40)41)8-11-26(30)32(22-5-2-1-3-6-22)33(38)24-10-12-27-23(19-24)9-13-29(36-27)28-7-4-14-35-28/h4,7-14,19-20,22,35H,1-3,5-6,15-18,21H2,(H,40,41)
InChIKeyMGJVBEZVIVLTMX-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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Frequently Asked Questions

What is the IUPAC name of 3-cyclohexyl-1-(2-morpholin-4-yl-2-oxoethyl)-2-[2-(1H-pyrrol-2-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-2-yl)quinolin-6-yl]indole-6-carboxylic acid (CID 11671316) is 3-cyclohexyl-1-(2-morpholin-4-yl-2-oxoethyl)-2-[2-(1H-pyrrol-2-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-2-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-2-yl)quinolin-6-yl]indole-6-carboxylic acid is O=C(O)c1ccc2c(C3CCCCC3)c(-c3ccc4nc(-c5ccc[nH]5)ccc4c3)n(CC(=O)N3CCOCC3)c2c1.
What is the InChIKey of 3-cyclohexyl-1-(2-morpholin-4-yl-2-oxoethyl)-2-[2-(1H-pyrrol-2-yl)quinolin-6-yl]indole-6-carboxylic acid?
The InChIKey is MGJVBEZVIVLTMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H34N4O4/c39-31(37-15-17-42-18-16-37)21-38-30-20-25(34(40)41)8-11-26(30)32(22-5-2-1-3-6-22)33(38)24-10-12-27-23(19-24)9-13-29(36-27)28-7-4-14-35-28/h4,7-14,19-20,22,35H,1-3,5-6,15-18,21H2,(H,40,41).
What are the key properties of 3-cyclohexyl-1-(2-morpholin-4-yl-2-oxoethyl)-2-[2-(1H-pyrrol-2-yl)quinolin-6-yl]indole-6-carboxylic acid?
3-cyclohexyl-1-(2-morpholin-4-yl-2-oxoethyl)-2-[2-(1H-pyrrol-2-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-2-yl)quinolin-6-yl]indole-6-carboxylic acid is sourced from PubChem (CID 11671316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).