1-(carboxymethyl)-3-cyclohexyl-2-[4-(4-methoxy-3-pyridinyl)phenyl]indole-6-carboxylic acid

C29H28N2O5 — CID 11504003

IUPAC1-(carboxymethyl)-3-cyclohexyl-2-[4-(4-methoxy-3-pyridinyl)phenyl]indole-6-carboxylic acid
SMILESCOc1ccncc1-c1ccc(-c2c(C3CCCCC3)c3ccc(C(=O)O)cc3n2CC(=O)O)cc1
InChIInChI=1S/C29H28N2O5/c1-36-25-13-14-30-16-23(25)18-7-9-20(10-8-18)28-27(19-5-3-2-4-6-19)22-12-11-21(29(34)35)15-24(22)31(28)17-26(32)33/h7-16,19H,2-6,17H2,1H3,(H,32,33)(H,34,35)
InChIKeyZDWUHVVTFJQUHF-UHFFFAOYSA-N
MW484.55 g/mol
LogP6.21
Rot. Bonds7

About 1-(carboxymethyl)-3-cyclohexyl-2-[4-(4-methoxy-3-pyridinyl)phenyl]indole-6-carboxylic acid

1-(carboxymethyl)-3-cyclohexyl-2-[4-(4-methoxy-3-pyridinyl)phenyl]indole-6-carboxylic acid (PubChem CID 11504003) has the molecular formula C29H28N2O5 and a molecular weight of 484.55 g/mol. Its IUPAC name is 1-(carboxymethyl)-3-cyclohexyl-2-[4-(4-methoxy-3-pyridinyl)phenyl]indole-6-carboxylic acid.

Molecular Properties

Compound Name1-(carboxymethyl)-3-cyclohexyl-2-[4-(4-methoxy-3-pyridinyl)phenyl]indole-6-carboxylic acid
PubChem CID11504003
Molecular FormulaC29H28N2O5
Molecular Weight484.55 g/mol
Exact Mass484.20
IUPAC Name1-(carboxymethyl)-3-cyclohexyl-2-[4-(4-methoxy-3-pyridinyl)phenyl]indole-6-carboxylic acid
SMILESCOc1ccncc1-c1ccc(-c2c(C3CCCCC3)c3ccc(C(=O)O)cc3n2CC(=O)O)cc1
InChIInChI=1S/C29H28N2O5/c1-36-25-13-14-30-16-23(25)18-7-9-20(10-8-18)28-27(19-5-3-2-4-6-19)22-12-11-21(29(34)35)15-24(22)31(28)17-26(32)33/h7-16,19H,2-6,17H2,1H3,(H,32,33)(H,34,35)
InChIKeyZDWUHVVTFJQUHF-UHFFFAOYSA-N
XLogP6.21
TPSA101.65 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500484.55
LogP ≤ 56.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-(carboxymethyl)-3-cyclohexyl-2-[4-(4-methoxy-3-pyridinyl)phenyl]indole-6-carboxylic acid?
The IUPAC name of 1-(carboxymethyl)-3-cyclohexyl-2-[4-(4-methoxy-3-pyridinyl)phenyl]indole-6-carboxylic acid (CID 11504003) is 1-(carboxymethyl)-3-cyclohexyl-2-[4-(4-methoxy-3-pyridinyl)phenyl]indole-6-carboxylic acid.
What is the SMILES notation for 1-(carboxymethyl)-3-cyclohexyl-2-[4-(4-methoxy-3-pyridinyl)phenyl]indole-6-carboxylic acid?
The canonical SMILES for 1-(carboxymethyl)-3-cyclohexyl-2-[4-(4-methoxy-3-pyridinyl)phenyl]indole-6-carboxylic acid is COc1ccncc1-c1ccc(-c2c(C3CCCCC3)c3ccc(C(=O)O)cc3n2CC(=O)O)cc1.
What is the InChIKey of 1-(carboxymethyl)-3-cyclohexyl-2-[4-(4-methoxy-3-pyridinyl)phenyl]indole-6-carboxylic acid?
The InChIKey is ZDWUHVVTFJQUHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28N2O5/c1-36-25-13-14-30-16-23(25)18-7-9-20(10-8-18)28-27(19-5-3-2-4-6-19)22-12-11-21(29(34)35)15-24(22)31(28)17-26(32)33/h7-16,19H,2-6,17H2,1H3,(H,32,33)(H,34,35).
What are the key properties of 1-(carboxymethyl)-3-cyclohexyl-2-[4-(4-methoxy-3-pyridinyl)phenyl]indole-6-carboxylic acid?
1-(carboxymethyl)-3-cyclohexyl-2-[4-(4-methoxy-3-pyridinyl)phenyl]indole-6-carboxylic acid has a molecular weight of 484.55 g/mol, XLogP of 6.21, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(carboxymethyl)-3-cyclohexyl-2-[4-(4-methoxy-3-pyridinyl)phenyl]indole-6-carboxylic acid is sourced from PubChem (CID 11504003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).