2-(4-chlorophenyl)-3-cyclohexyl-1-[2-(cyclopropylmethylamino)-2-oxoethyl]indole-6-carboxylic acid

C27H29ClN2O3 — CID 6480894

IUPAC2-(4-chlorophenyl)-3-cyclohexyl-1-[2-(cyclopropylmethylamino)-2-oxoethyl]indole-6-carboxylic acid
SMILESO=C(Cn1c(-c2ccc(Cl)cc2)c(C2CCCCC2)c2ccc(C(=O)O)cc21)NCC1CC1
InChIInChI=1S/C27H29ClN2O3/c28-21-11-8-19(9-12-21)26-25(18-4-2-1-3-5-18)22-13-10-20(27(32)33)14-23(22)30(26)16-24(31)29-15-17-6-7-17/h8-14,17-18H,1-7,15-16H2,(H,29,31)(H,32,33)
InChIKeyRSTWMCCXMRBAME-UHFFFAOYSA-N
MW464.99 g/mol
LogP6.23
Rot. Bonds7

About 2-(4-chlorophenyl)-3-cyclohexyl-1-[2-(cyclopropylmethylamino)-2-oxoethyl]indole-6-carboxylic acid

2-(4-chlorophenyl)-3-cyclohexyl-1-[2-(cyclopropylmethylamino)-2-oxoethyl]indole-6-carboxylic acid (PubChem CID 6480894) has the molecular formula C27H29ClN2O3 and a molecular weight of 464.99 g/mol. Its IUPAC name is 2-(4-chlorophenyl)-3-cyclohexyl-1-[2-(cyclopropylmethylamino)-2-oxoethyl]indole-6-carboxylic acid.

Molecular Properties

Compound Name2-(4-chlorophenyl)-3-cyclohexyl-1-[2-(cyclopropylmethylamino)-2-oxoethyl]indole-6-carboxylic acid
PubChem CID6480894
Molecular FormulaC27H29ClN2O3
Molecular Weight464.99 g/mol
Exact Mass464.19
IUPAC Name2-(4-chlorophenyl)-3-cyclohexyl-1-[2-(cyclopropylmethylamino)-2-oxoethyl]indole-6-carboxylic acid
SMILESO=C(Cn1c(-c2ccc(Cl)cc2)c(C2CCCCC2)c2ccc(C(=O)O)cc21)NCC1CC1
InChIInChI=1S/C27H29ClN2O3/c28-21-11-8-19(9-12-21)26-25(18-4-2-1-3-5-18)22-13-10-20(27(32)33)14-23(22)30(26)16-24(31)29-15-17-6-7-17/h8-14,17-18H,1-7,15-16H2,(H,29,31)(H,32,33)
InChIKeyRSTWMCCXMRBAME-UHFFFAOYSA-N
XLogP6.23
TPSA71.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.99
LogP ≤ 56.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(4-chlorophenyl)-3-cyclohexyl-1-[2-(cyclopropylmethylamino)-2-oxoethyl]indole-6-carboxylic acid?
The IUPAC name of 2-(4-chlorophenyl)-3-cyclohexyl-1-[2-(cyclopropylmethylamino)-2-oxoethyl]indole-6-carboxylic acid (CID 6480894) is 2-(4-chlorophenyl)-3-cyclohexyl-1-[2-(cyclopropylmethylamino)-2-oxoethyl]indole-6-carboxylic acid.
What is the SMILES notation for 2-(4-chlorophenyl)-3-cyclohexyl-1-[2-(cyclopropylmethylamino)-2-oxoethyl]indole-6-carboxylic acid?
The canonical SMILES for 2-(4-chlorophenyl)-3-cyclohexyl-1-[2-(cyclopropylmethylamino)-2-oxoethyl]indole-6-carboxylic acid is O=C(Cn1c(-c2ccc(Cl)cc2)c(C2CCCCC2)c2ccc(C(=O)O)cc21)NCC1CC1.
What is the InChIKey of 2-(4-chlorophenyl)-3-cyclohexyl-1-[2-(cyclopropylmethylamino)-2-oxoethyl]indole-6-carboxylic acid?
The InChIKey is RSTWMCCXMRBAME-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29ClN2O3/c28-21-11-8-19(9-12-21)26-25(18-4-2-1-3-5-18)22-13-10-20(27(32)33)14-23(22)30(26)16-24(31)29-15-17-6-7-17/h8-14,17-18H,1-7,15-16H2,(H,29,31)(H,32,33).
What are the key properties of 2-(4-chlorophenyl)-3-cyclohexyl-1-[2-(cyclopropylmethylamino)-2-oxoethyl]indole-6-carboxylic acid?
2-(4-chlorophenyl)-3-cyclohexyl-1-[2-(cyclopropylmethylamino)-2-oxoethyl]indole-6-carboxylic acid has a molecular weight of 464.99 g/mol, XLogP of 6.23, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chlorophenyl)-3-cyclohexyl-1-[2-(cyclopropylmethylamino)-2-oxoethyl]indole-6-carboxylic acid is sourced from PubChem (CID 6480894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).