3-[(S)-(1-cyclopentyltetrazol-5-yl)-[(2S)-2-methyl-2,3-dihydroindol-1-yl]methyl]-7,8-dimethyl-1H-quinolin-2-one

C27H30N6O — CID 40614138

About 3-[(S)-(1-cyclopentyltetrazol-5-yl)-[(2S)-2-methyl-2,3-dihydroindol-1-yl]methyl]-7,8-dimethyl-1H-quinolin-2-one

3-[(S)-(1-cyclopentyltetrazol-5-yl)-[(2S)-2-methyl-2,3-dihydroindol-1-yl]methyl]-7,8-dimethyl-1H-quinolin-2-one (PubChem CID 40614138) has the molecular formula C27H30N6O and a molecular weight of 454.58 g/mol. Its IUPAC name is 3-[(S)-(1-cyclopentyltetrazol-5-yl)-[(2S)-2-methyl-2,3-dihydroindol-1-yl]methyl]-7,8-dimethyl-1H-quinolin-2-one.

Molecular Properties

• Compound Name: 3-[(S)-(1-cyclopentyltetrazol-5-yl)-[(2S)-2-methyl-2,3-dihydroindol-1-yl]methyl]-7,8-dimethyl-1H-quinolin-2-one
• PubChem CID: 40614138
• Molecular Formula: C27H30N6O
• Molecular Weight: 454.58 g/mol
• Exact Mass: 454.25
• IUPAC Name: 3-[(S)-(1-cyclopentyltetrazol-5-yl)-[(2S)-2-methyl-2,3-dihydroindol-1-yl]methyl]-7,8-dimethyl-1H-quinolin-2-one
• SMILES: Cc1ccc2cc([C@@H](c3nnnn3C3CCCC3)N3c4ccccc4C[C@@H]3C)c(=O)[nH]c2c1C
• InChI: InChI=1S/C27H30N6O/c1-16-12-13-20-15-22(27(34)28-24(20)18(16)3)25(26-29-30-31-33(26)21-9-5-6-10-21)32-17(2)14-19-8-4-7-11-23(19)32/h4,7-8,11-13,15,17,21,25H,5-6,9-10,14H2,1-3H3,(H,28,34)/t17-,25-/m0/s1
• InChIKey: IJDBJUJRNCXJMZ-GKVSMKOHSA-N
• XLogP: 4.79
• TPSA: 79.70 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	454.58
LogP ≤ 5	4.79
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 3-[(S)-(1-cyclopentyltetrazol-5-yl)-[(2S)-2-methyl-2,3-dihydroindol-1-yl]methyl]-7,8-dimethyl-1H-quinolin-2-one?

The IUPAC name of 3-[(S)-(1-cyclopentyltetrazol-5-yl)-[(2S)-2-methyl-2,3-dihydroindol-1-yl]methyl]-7,8-dimethyl-1H-quinolin-2-one (CID 40614138) is 3-[(S)-(1-cyclopentyltetrazol-5-yl)-[(2S)-2-methyl-2,3-dihydroindol-1-yl]methyl]-7,8-dimethyl-1H-quinolin-2-one.

What is the SMILES notation for 3-[(S)-(1-cyclopentyltetrazol-5-yl)-[(2S)-2-methyl-2,3-dihydroindol-1-yl]methyl]-7,8-dimethyl-1H-quinolin-2-one?

The canonical SMILES for 3-[(S)-(1-cyclopentyltetrazol-5-yl)-[(2S)-2-methyl-2,3-dihydroindol-1-yl]methyl]-7,8-dimethyl-1H-quinolin-2-one is Cc1ccc2cc([C@@H](c3nnnn3C3CCCC3)N3c4ccccc4C[C@@H]3C)c(=O)[nH]c2c1C.

What is the InChIKey of 3-[(S)-(1-cyclopentyltetrazol-5-yl)-[(2S)-2-methyl-2,3-dihydroindol-1-yl]methyl]-7,8-dimethyl-1H-quinolin-2-one?

The InChIKey is IJDBJUJRNCXJMZ-GKVSMKOHSA-N. The full InChI is InChI=1S/C27H30N6O/c1-16-12-13-20-15-22(27(34)28-24(20)18(16)3)25(26-29-30-31-33(26)21-9-5-6-10-21)32-17(2)14-19-8-4-7-11-23(19)32/h4,7-8,11-13,15,17,21,25H,5-6,9-10,14H2,1-3H3,(H,28,34)/t17-,25-/m0/s1.

What are the key properties of 3-[(S)-(1-cyclopentyltetrazol-5-yl)-[(2S)-2-methyl-2,3-dihydroindol-1-yl]methyl]-7,8-dimethyl-1H-quinolin-2-one?

3-[(S)-(1-cyclopentyltetrazol-5-yl)-[(2S)-2-methyl-2,3-dihydroindol-1-yl]methyl]-7,8-dimethyl-1H-quinolin-2-one has a molecular weight of 454.58 g/mol, XLogP of 4.79, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(S)-(1-cyclopentyltetrazol-5-yl)-[(2S)-2-methyl-2,3-dihydroindol-1-yl]methyl]-7,8-dimethyl-1H-quinolin-2-one is sourced from PubChem (CID 40614138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).