2-[3-(benzylamino)phenyl]-3-cyclohexyl-1-[2-(dimethylamino)-2-oxoethyl]indole-6-carboxylic acid

C32H35N3O3 — CID 142999848

About 2-[3-(benzylamino)phenyl]-3-cyclohexyl-1-[2-(dimethylamino)-2-oxoethyl]indole-6-carboxylic acid

2-[3-(benzylamino)phenyl]-3-cyclohexyl-1-[2-(dimethylamino)-2-oxoethyl]indole-6-carboxylic acid (PubChem CID 142999848) has the molecular formula C32H35N3O3 and a molecular weight of 509.65 g/mol. Its IUPAC name is 2-[3-(benzylamino)phenyl]-3-cyclohexyl-1-[2-(dimethylamino)-2-oxoethyl]indole-6-carboxylic acid.

Molecular Properties

• Compound Name: 2-[3-(benzylamino)phenyl]-3-cyclohexyl-1-[2-(dimethylamino)-2-oxoethyl]indole-6-carboxylic acid
• PubChem CID: 142999848
• Molecular Formula: C32H35N3O3
• Molecular Weight: 509.65 g/mol
• Exact Mass: 509.27
• IUPAC Name: 2-[3-(benzylamino)phenyl]-3-cyclohexyl-1-[2-(dimethylamino)-2-oxoethyl]indole-6-carboxylic acid
• SMILES: CN(C)C(=O)Cn1c(-c2cccc(NCc3ccccc3)c2)c(C2CCCCC2)c2ccc(C(=O)O)cc21
• InChI: InChI=1S/C32H35N3O3/c1-34(2)29(36)21-35-28-19-25(32(37)38)16-17-27(28)30(23-12-7-4-8-13-23)31(35)24-14-9-15-26(18-24)33-20-22-10-5-3-6-11-22/h3,5-6,9-11,14-19,23,33H,4,7-8,12-13,20-21H2,1-2H3,(H,37,38)
• InChIKey: ASDBGLYBYRDYKF-UHFFFAOYSA-N
• XLogP: 6.75
• TPSA: 74.57 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	509.65
LogP ≤ 5	6.75
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 2-[3-(benzylamino)phenyl]-3-cyclohexyl-1-[2-(dimethylamino)-2-oxoethyl]indole-6-carboxylic acid?

The IUPAC name of 2-[3-(benzylamino)phenyl]-3-cyclohexyl-1-[2-(dimethylamino)-2-oxoethyl]indole-6-carboxylic acid (CID 142999848) is 2-[3-(benzylamino)phenyl]-3-cyclohexyl-1-[2-(dimethylamino)-2-oxoethyl]indole-6-carboxylic acid.

What is the SMILES notation for 2-[3-(benzylamino)phenyl]-3-cyclohexyl-1-[2-(dimethylamino)-2-oxoethyl]indole-6-carboxylic acid?

The canonical SMILES for 2-[3-(benzylamino)phenyl]-3-cyclohexyl-1-[2-(dimethylamino)-2-oxoethyl]indole-6-carboxylic acid is CN(C)C(=O)Cn1c(-c2cccc(NCc3ccccc3)c2)c(C2CCCCC2)c2ccc(C(=O)O)cc21.

What is the InChIKey of 2-[3-(benzylamino)phenyl]-3-cyclohexyl-1-[2-(dimethylamino)-2-oxoethyl]indole-6-carboxylic acid?

The InChIKey is ASDBGLYBYRDYKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H35N3O3/c1-34(2)29(36)21-35-28-19-25(32(37)38)16-17-27(28)30(23-12-7-4-8-13-23)31(35)24-14-9-15-26(18-24)33-20-22-10-5-3-6-11-22/h3,5-6,9-11,14-19,23,33H,4,7-8,12-13,20-21H2,1-2H3,(H,37,38).

What are the key properties of 2-[3-(benzylamino)phenyl]-3-cyclohexyl-1-[2-(dimethylamino)-2-oxoethyl]indole-6-carboxylic acid?

2-[3-(benzylamino)phenyl]-3-cyclohexyl-1-[2-(dimethylamino)-2-oxoethyl]indole-6-carboxylic acid has a molecular weight of 509.65 g/mol, XLogP of 6.75, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-(benzylamino)phenyl]-3-cyclohexyl-1-[2-(dimethylamino)-2-oxoethyl]indole-6-carboxylic acid is sourced from PubChem (CID 142999848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).