2-[[1-[3-(1H-indol-3-yl)propyl]pyrrolidin-3-yl]methyl]-6,7-dimethyl-3,4-dihydroisoquinolin-1-one;hydrochloride

C27H34ClN3O — CID 19803691

About 2-[[1-[3-(1H-indol-3-yl)propyl]pyrrolidin-3-yl]methyl]-6,7-dimethyl-3,4-dihydroisoquinolin-1-one;hydrochloride

2-[[1-[3-(1H-indol-3-yl)propyl]pyrrolidin-3-yl]methyl]-6,7-dimethyl-3,4-dihydroisoquinolin-1-one;hydrochloride (PubChem CID 19803691) has the molecular formula C27H34ClN3O and a molecular weight of 452.04 g/mol. Its IUPAC name is 2-[[1-[3-(1H-indol-3-yl)propyl]pyrrolidin-3-yl]methyl]-6,7-dimethyl-3,4-dihydroisoquinolin-1-one;hydrochloride.

Molecular Properties

• Compound Name: 2-[[1-[3-(1H-indol-3-yl)propyl]pyrrolidin-3-yl]methyl]-6,7-dimethyl-3,4-dihydroisoquinolin-1-one;hydrochloride
• PubChem CID: 19803691
• Molecular Formula: C27H34ClN3O
• Molecular Weight: 452.04 g/mol
• Exact Mass: 451.24
• IUPAC Name: 2-[[1-[3-(1H-indol-3-yl)propyl]pyrrolidin-3-yl]methyl]-6,7-dimethyl-3,4-dihydroisoquinolin-1-one;hydrochloride
• SMILES: Cc1cc2c(cc1C)C(=O)N(CC1CCN(CCCc3c[nH]c4ccccc34)C1)CC2.Cl
• InChI: InChI=1S/C27H33N3O.ClH/c1-19-14-22-10-13-30(27(31)25(22)15-20(19)2)18-21-9-12-29(17-21)11-5-6-23-16-28-26-8-4-3-7-24(23)26;/h3-4,7-8,14-16,21,28H,5-6,9-13,17-18H2,1-2H3;1H
• InChIKey: GVBMBVZWIUTUIB-UHFFFAOYSA-N
• XLogP: 5.16
• TPSA: 39.34 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 2
• Rotatable Bonds: 6
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	452.04
LogP ≤ 5	5.16
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	2

Frequently Asked Questions

What is the IUPAC name of 2-[[1-[3-(1H-indol-3-yl)propyl]pyrrolidin-3-yl]methyl]-6,7-dimethyl-3,4-dihydroisoquinolin-1-one;hydrochloride?

The IUPAC name of 2-[[1-[3-(1H-indol-3-yl)propyl]pyrrolidin-3-yl]methyl]-6,7-dimethyl-3,4-dihydroisoquinolin-1-one;hydrochloride (CID 19803691) is 2-[[1-[3-(1H-indol-3-yl)propyl]pyrrolidin-3-yl]methyl]-6,7-dimethyl-3,4-dihydroisoquinolin-1-one;hydrochloride.

What is the SMILES notation for 2-[[1-[3-(1H-indol-3-yl)propyl]pyrrolidin-3-yl]methyl]-6,7-dimethyl-3,4-dihydroisoquinolin-1-one;hydrochloride?

The canonical SMILES for 2-[[1-[3-(1H-indol-3-yl)propyl]pyrrolidin-3-yl]methyl]-6,7-dimethyl-3,4-dihydroisoquinolin-1-one;hydrochloride is Cc1cc2c(cc1C)C(=O)N(CC1CCN(CCCc3c[nH]c4ccccc34)C1)CC2.Cl.

What is the InChIKey of 2-[[1-[3-(1H-indol-3-yl)propyl]pyrrolidin-3-yl]methyl]-6,7-dimethyl-3,4-dihydroisoquinolin-1-one;hydrochloride?

The InChIKey is GVBMBVZWIUTUIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33N3O.ClH/c1-19-14-22-10-13-30(27(31)25(22)15-20(19)2)18-21-9-12-29(17-21)11-5-6-23-16-28-26-8-4-3-7-24(23)26;/h3-4,7-8,14-16,21,28H,5-6,9-13,17-18H2,1-2H3;1H.

What are the key properties of 2-[[1-[3-(1H-indol-3-yl)propyl]pyrrolidin-3-yl]methyl]-6,7-dimethyl-3,4-dihydroisoquinolin-1-one;hydrochloride?

2-[[1-[3-(1H-indol-3-yl)propyl]pyrrolidin-3-yl]methyl]-6,7-dimethyl-3,4-dihydroisoquinolin-1-one;hydrochloride has a molecular weight of 452.04 g/mol, XLogP of 5.16, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[1-[3-(1H-indol-3-yl)propyl]pyrrolidin-3-yl]methyl]-6,7-dimethyl-3,4-dihydroisoquinolin-1-one;hydrochloride is sourced from PubChem (CID 19803691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).