(3S)-2-benzyl-7-[2-(2,3-dihydro-1H-indol-3-yl)ethoxy]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid

C27H28N2O3 — CID 10274183

About (3S)-2-benzyl-7-[2-(2,3-dihydro-1H-indol-3-yl)ethoxy]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid

(3S)-2-benzyl-7-[2-(2,3-dihydro-1H-indol-3-yl)ethoxy]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid (PubChem CID 10274183) has the molecular formula C27H28N2O3 and a molecular weight of 428.53 g/mol. Its IUPAC name is (3S)-2-benzyl-7-[2-(2,3-dihydro-1H-indol-3-yl)ethoxy]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid.

Molecular Properties

• Compound Name: (3S)-2-benzyl-7-[2-(2,3-dihydro-1H-indol-3-yl)ethoxy]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
• PubChem CID: 10274183
• Molecular Formula: C27H28N2O3
• Molecular Weight: 428.53 g/mol
• Exact Mass: 428.21
• IUPAC Name: (3S)-2-benzyl-7-[2-(2,3-dihydro-1H-indol-3-yl)ethoxy]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
• SMILES: O=C(O)[C@@H]1Cc2ccc(OCCC3CNc4ccccc43)cc2CN1Cc1ccccc1
• InChI: InChI=1S/C27H28N2O3/c30-27(31)26-15-20-10-11-23(14-22(20)18-29(26)17-19-6-2-1-3-7-19)32-13-12-21-16-28-25-9-5-4-8-24(21)25/h1-11,14,21,26,28H,12-13,15-18H2,(H,30,31)/t21?,26-/m0/s1
• InChIKey: VSLKKMKUXDOCEO-UQTORGHUSA-N
• XLogP: 4.68
• TPSA: 61.80 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	428.53
LogP ≤ 5	4.68
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of (3S)-2-benzyl-7-[2-(2,3-dihydro-1H-indol-3-yl)ethoxy]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid?

The IUPAC name of (3S)-2-benzyl-7-[2-(2,3-dihydro-1H-indol-3-yl)ethoxy]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid (CID 10274183) is (3S)-2-benzyl-7-[2-(2,3-dihydro-1H-indol-3-yl)ethoxy]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid.

What is the SMILES notation for (3S)-2-benzyl-7-[2-(2,3-dihydro-1H-indol-3-yl)ethoxy]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid?

The canonical SMILES for (3S)-2-benzyl-7-[2-(2,3-dihydro-1H-indol-3-yl)ethoxy]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid is O=C(O)[C@@H]1Cc2ccc(OCCC3CNc4ccccc43)cc2CN1Cc1ccccc1.

What is the InChIKey of (3S)-2-benzyl-7-[2-(2,3-dihydro-1H-indol-3-yl)ethoxy]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid?

The InChIKey is VSLKKMKUXDOCEO-UQTORGHUSA-N. The full InChI is InChI=1S/C27H28N2O3/c30-27(31)26-15-20-10-11-23(14-22(20)18-29(26)17-19-6-2-1-3-7-19)32-13-12-21-16-28-25-9-5-4-8-24(21)25/h1-11,14,21,26,28H,12-13,15-18H2,(H,30,31)/t21?,26-/m0/s1.

What are the key properties of (3S)-2-benzyl-7-[2-(2,3-dihydro-1H-indol-3-yl)ethoxy]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid?

(3S)-2-benzyl-7-[2-(2,3-dihydro-1H-indol-3-yl)ethoxy]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid has a molecular weight of 428.53 g/mol, XLogP of 4.68, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-2-benzyl-7-[2-(2,3-dihydro-1H-indol-3-yl)ethoxy]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid is sourced from PubChem (CID 10274183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).