3-cyclohexyl-2-(furan-3-yl)-1-[2-[methyl(2-pyridin-4-ylethyl)amino]-2-oxoethyl]indole-6-carboxylic acid

C29H31N3O4 — CID 10435480

IUPAC3-cyclohexyl-2-(furan-3-yl)-1-[2-[methyl(2-pyridin-4-ylethyl)amino]-2-oxoethyl]indole-6-carboxylic acid
SMILESCN(CCc1ccncc1)C(=O)Cn1c(-c2ccoc2)c(C2CCCCC2)c2ccc(C(=O)O)cc21
InChIInChI=1S/C29H31N3O4/c1-31(15-11-20-9-13-30-14-10-20)26(33)18-32-25-17-22(29(34)35)7-8-24(25)27(21-5-3-2-4-6-21)28(32)23-12-16-36-19-23/h7-10,12-14,16-17,19,21H,2-6,11,15,18H2,1H3,(H,34,35)
InChIKeyDNNWWVWPKISCGD-UHFFFAOYSA-N
MW485.58 g/mol
LogP5.74
Rot. Bonds8

About 3-cyclohexyl-2-(furan-3-yl)-1-[2-[methyl(2-pyridin-4-ylethyl)amino]-2-oxoethyl]indole-6-carboxylic acid

3-cyclohexyl-2-(furan-3-yl)-1-[2-[methyl(2-pyridin-4-ylethyl)amino]-2-oxoethyl]indole-6-carboxylic acid (PubChem CID 10435480) has the molecular formula C29H31N3O4 and a molecular weight of 485.58 g/mol. Its IUPAC name is 3-cyclohexyl-2-(furan-3-yl)-1-[2-[methyl(2-pyridin-4-ylethyl)amino]-2-oxoethyl]indole-6-carboxylic acid.

Molecular Properties

Compound Name3-cyclohexyl-2-(furan-3-yl)-1-[2-[methyl(2-pyridin-4-ylethyl)amino]-2-oxoethyl]indole-6-carboxylic acid
PubChem CID10435480
Molecular FormulaC29H31N3O4
Molecular Weight485.58 g/mol
Exact Mass485.23
IUPAC Name3-cyclohexyl-2-(furan-3-yl)-1-[2-[methyl(2-pyridin-4-ylethyl)amino]-2-oxoethyl]indole-6-carboxylic acid
SMILESCN(CCc1ccncc1)C(=O)Cn1c(-c2ccoc2)c(C2CCCCC2)c2ccc(C(=O)O)cc21
InChIInChI=1S/C29H31N3O4/c1-31(15-11-20-9-13-30-14-10-20)26(33)18-32-25-17-22(29(34)35)7-8-24(25)27(21-5-3-2-4-6-21)28(32)23-12-16-36-19-23/h7-10,12-14,16-17,19,21H,2-6,11,15,18H2,1H3,(H,34,35)
InChIKeyDNNWWVWPKISCGD-UHFFFAOYSA-N
XLogP5.74
TPSA88.57 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500485.58
LogP ≤ 55.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-cyclohexyl-2-(furan-3-yl)-1-[2-[methyl(2-pyridin-4-ylethyl)amino]-2-oxoethyl]indole-6-carboxylic acid?
The IUPAC name of 3-cyclohexyl-2-(furan-3-yl)-1-[2-[methyl(2-pyridin-4-ylethyl)amino]-2-oxoethyl]indole-6-carboxylic acid (CID 10435480) is 3-cyclohexyl-2-(furan-3-yl)-1-[2-[methyl(2-pyridin-4-ylethyl)amino]-2-oxoethyl]indole-6-carboxylic acid.
What is the SMILES notation for 3-cyclohexyl-2-(furan-3-yl)-1-[2-[methyl(2-pyridin-4-ylethyl)amino]-2-oxoethyl]indole-6-carboxylic acid?
The canonical SMILES for 3-cyclohexyl-2-(furan-3-yl)-1-[2-[methyl(2-pyridin-4-ylethyl)amino]-2-oxoethyl]indole-6-carboxylic acid is CN(CCc1ccncc1)C(=O)Cn1c(-c2ccoc2)c(C2CCCCC2)c2ccc(C(=O)O)cc21.
What is the InChIKey of 3-cyclohexyl-2-(furan-3-yl)-1-[2-[methyl(2-pyridin-4-ylethyl)amino]-2-oxoethyl]indole-6-carboxylic acid?
The InChIKey is DNNWWVWPKISCGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31N3O4/c1-31(15-11-20-9-13-30-14-10-20)26(33)18-32-25-17-22(29(34)35)7-8-24(25)27(21-5-3-2-4-6-21)28(32)23-12-16-36-19-23/h7-10,12-14,16-17,19,21H,2-6,11,15,18H2,1H3,(H,34,35).
What are the key properties of 3-cyclohexyl-2-(furan-3-yl)-1-[2-[methyl(2-pyridin-4-ylethyl)amino]-2-oxoethyl]indole-6-carboxylic acid?
3-cyclohexyl-2-(furan-3-yl)-1-[2-[methyl(2-pyridin-4-ylethyl)amino]-2-oxoethyl]indole-6-carboxylic acid has a molecular weight of 485.58 g/mol, XLogP of 5.74, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyclohexyl-2-(furan-3-yl)-1-[2-[methyl(2-pyridin-4-ylethyl)amino]-2-oxoethyl]indole-6-carboxylic acid is sourced from PubChem (CID 10435480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).