(3R)-N-[2-(1H-indol-3-yl)ethyl]-2-(4-methylphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide

C27H27N3O3S — CID 41063066

About (3R)-N-[2-(1H-indol-3-yl)ethyl]-2-(4-methylphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide

(3R)-N-[2-(1H-indol-3-yl)ethyl]-2-(4-methylphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide (PubChem CID 41063066) has the molecular formula C27H27N3O3S and a molecular weight of 473.60 g/mol. Its IUPAC name is (3R)-N-[2-(1H-indol-3-yl)ethyl]-2-(4-methylphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide.

Molecular Properties

• Compound Name: (3R)-N-[2-(1H-indol-3-yl)ethyl]-2-(4-methylphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide
• PubChem CID: 41063066
• Molecular Formula: C27H27N3O3S
• Molecular Weight: 473.60 g/mol
• Exact Mass: 473.18
• IUPAC Name: (3R)-N-[2-(1H-indol-3-yl)ethyl]-2-(4-methylphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide
• SMILES: Cc1ccc(S(=O)(=O)N2Cc3ccccc3C[C@@H]2C(=O)NCCc2c[nH]c3ccccc23)cc1
• InChI: InChI=1S/C27H27N3O3S/c1-19-10-12-23(13-11-19)34(32,33)30-18-22-7-3-2-6-20(22)16-26(30)27(31)28-15-14-21-17-29-25-9-5-4-8-24(21)25/h2-13,17,26,29H,14-16,18H2,1H3,(H,28,31)/t26-/m1/s1
• InChIKey: BXTOBWICNBNEJV-AREMUKBSSA-N
• XLogP: 3.95
• TPSA: 82.27 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	473.60
LogP ≤ 5	3.95
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of (3R)-N-[2-(1H-indol-3-yl)ethyl]-2-(4-methylphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide?

The IUPAC name of (3R)-N-[2-(1H-indol-3-yl)ethyl]-2-(4-methylphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide (CID 41063066) is (3R)-N-[2-(1H-indol-3-yl)ethyl]-2-(4-methylphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide.

What is the SMILES notation for (3R)-N-[2-(1H-indol-3-yl)ethyl]-2-(4-methylphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide?

The canonical SMILES for (3R)-N-[2-(1H-indol-3-yl)ethyl]-2-(4-methylphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide is Cc1ccc(S(=O)(=O)N2Cc3ccccc3C[C@@H]2C(=O)NCCc2c[nH]c3ccccc23)cc1.

What is the InChIKey of (3R)-N-[2-(1H-indol-3-yl)ethyl]-2-(4-methylphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide?

The InChIKey is BXTOBWICNBNEJV-AREMUKBSSA-N. The full InChI is InChI=1S/C27H27N3O3S/c1-19-10-12-23(13-11-19)34(32,33)30-18-22-7-3-2-6-20(22)16-26(30)27(31)28-15-14-21-17-29-25-9-5-4-8-24(21)25/h2-13,17,26,29H,14-16,18H2,1H3,(H,28,31)/t26-/m1/s1.

What are the key properties of (3R)-N-[2-(1H-indol-3-yl)ethyl]-2-(4-methylphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide?

(3R)-N-[2-(1H-indol-3-yl)ethyl]-2-(4-methylphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide has a molecular weight of 473.60 g/mol, XLogP of 3.95, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (3R)-N-[2-(1H-indol-3-yl)ethyl]-2-(4-methylphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide is sourced from PubChem (CID 41063066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).