3-cyclohexyl-1-[2-(cyclopropylmethylamino)-2-oxoethyl]-2-phenylindole-6-carboxylic acid

C27H30N2O3 — CID 6480886

IUPAC3-cyclohexyl-1-[2-(cyclopropylmethylamino)-2-oxoethyl]-2-phenylindole-6-carboxylic acid
SMILESO=C(Cn1c(-c2ccccc2)c(C2CCCCC2)c2ccc(C(=O)O)cc21)NCC1CC1
InChIInChI=1S/C27H30N2O3/c30-24(28-16-18-11-12-18)17-29-23-15-21(27(31)32)13-14-22(23)25(19-7-3-1-4-8-19)26(29)20-9-5-2-6-10-20/h2,5-6,9-10,13-15,18-19H,1,3-4,7-8,11-12,16-17H2,(H,28,30)(H,31,32)
InChIKeyBJUWPLKEADEIET-UHFFFAOYSA-N
MW430.55 g/mol
LogP5.58
Rot. Bonds7

About 3-cyclohexyl-1-[2-(cyclopropylmethylamino)-2-oxoethyl]-2-phenylindole-6-carboxylic acid

3-cyclohexyl-1-[2-(cyclopropylmethylamino)-2-oxoethyl]-2-phenylindole-6-carboxylic acid (PubChem CID 6480886) has the molecular formula C27H30N2O3 and a molecular weight of 430.55 g/mol. Its IUPAC name is 3-cyclohexyl-1-[2-(cyclopropylmethylamino)-2-oxoethyl]-2-phenylindole-6-carboxylic acid.

Molecular Properties

Compound Name3-cyclohexyl-1-[2-(cyclopropylmethylamino)-2-oxoethyl]-2-phenylindole-6-carboxylic acid
PubChem CID6480886
Molecular FormulaC27H30N2O3
Molecular Weight430.55 g/mol
Exact Mass430.23
IUPAC Name3-cyclohexyl-1-[2-(cyclopropylmethylamino)-2-oxoethyl]-2-phenylindole-6-carboxylic acid
SMILESO=C(Cn1c(-c2ccccc2)c(C2CCCCC2)c2ccc(C(=O)O)cc21)NCC1CC1
InChIInChI=1S/C27H30N2O3/c30-24(28-16-18-11-12-18)17-29-23-15-21(27(31)32)13-14-22(23)25(19-7-3-1-4-8-19)26(29)20-9-5-2-6-10-20/h2,5-6,9-10,13-15,18-19H,1,3-4,7-8,11-12,16-17H2,(H,28,30)(H,31,32)
InChIKeyBJUWPLKEADEIET-UHFFFAOYSA-N
XLogP5.58
TPSA71.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500430.55
LogP ≤ 55.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-cyclohexyl-1-[2-(cyclopropylmethylamino)-2-oxoethyl]-2-phenylindole-6-carboxylic acid?
The IUPAC name of 3-cyclohexyl-1-[2-(cyclopropylmethylamino)-2-oxoethyl]-2-phenylindole-6-carboxylic acid (CID 6480886) is 3-cyclohexyl-1-[2-(cyclopropylmethylamino)-2-oxoethyl]-2-phenylindole-6-carboxylic acid.
What is the SMILES notation for 3-cyclohexyl-1-[2-(cyclopropylmethylamino)-2-oxoethyl]-2-phenylindole-6-carboxylic acid?
The canonical SMILES for 3-cyclohexyl-1-[2-(cyclopropylmethylamino)-2-oxoethyl]-2-phenylindole-6-carboxylic acid is O=C(Cn1c(-c2ccccc2)c(C2CCCCC2)c2ccc(C(=O)O)cc21)NCC1CC1.
What is the InChIKey of 3-cyclohexyl-1-[2-(cyclopropylmethylamino)-2-oxoethyl]-2-phenylindole-6-carboxylic acid?
The InChIKey is BJUWPLKEADEIET-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30N2O3/c30-24(28-16-18-11-12-18)17-29-23-15-21(27(31)32)13-14-22(23)25(19-7-3-1-4-8-19)26(29)20-9-5-2-6-10-20/h2,5-6,9-10,13-15,18-19H,1,3-4,7-8,11-12,16-17H2,(H,28,30)(H,31,32).
What are the key properties of 3-cyclohexyl-1-[2-(cyclopropylmethylamino)-2-oxoethyl]-2-phenylindole-6-carboxylic acid?
3-cyclohexyl-1-[2-(cyclopropylmethylamino)-2-oxoethyl]-2-phenylindole-6-carboxylic acid has a molecular weight of 430.55 g/mol, XLogP of 5.58, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyclohexyl-1-[2-(cyclopropylmethylamino)-2-oxoethyl]-2-phenylindole-6-carboxylic acid is sourced from PubChem (CID 6480886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).