4-methyl-4-[2-(2-methyl-4-pyridinyl)-3-propan-2-yl-1H-indol-5-yl]-1-[(3S)-pyrrolidin-3-yl]pentan-3-one

C27H35N3O — CID 158912677

About 4-methyl-4-[2-(2-methyl-4-pyridinyl)-3-propan-2-yl-1H-indol-5-yl]-1-[(3S)-pyrrolidin-3-yl]pentan-3-one

4-methyl-4-[2-(2-methyl-4-pyridinyl)-3-propan-2-yl-1H-indol-5-yl]-1-[(3S)-pyrrolidin-3-yl]pentan-3-one (PubChem CID 158912677) has the molecular formula C27H35N3O and a molecular weight of 417.60 g/mol. Its IUPAC name is 4-methyl-4-[2-(2-methyl-4-pyridinyl)-3-propan-2-yl-1H-indol-5-yl]-1-[(3S)-pyrrolidin-3-yl]pentan-3-one.

Molecular Properties

• Compound Name: 4-methyl-4-[2-(2-methyl-4-pyridinyl)-3-propan-2-yl-1H-indol-5-yl]-1-[(3S)-pyrrolidin-3-yl]pentan-3-one
• PubChem CID: 158912677
• Molecular Formula: C27H35N3O
• Molecular Weight: 417.60 g/mol
• Exact Mass: 417.28
• IUPAC Name: 4-methyl-4-[2-(2-methyl-4-pyridinyl)-3-propan-2-yl-1H-indol-5-yl]-1-[(3S)-pyrrolidin-3-yl]pentan-3-one
• SMILES: Cc1cc(-c2[nH]c3ccc(C(C)(C)C(=O)CC[C@H]4CCNC4)cc3c2C(C)C)ccn1
• InChI: InChI=1S/C27H35N3O/c1-17(2)25-22-15-21(27(4,5)24(31)9-6-19-10-12-28-16-19)7-8-23(22)30-26(25)20-11-13-29-18(3)14-20/h7-8,11,13-15,17,19,28,30H,6,9-10,12,16H2,1-5H3/t19-/m0/s1
• InChIKey: JGVRAVOUWXPPSC-IBGZPJMESA-N
• XLogP: 5.90
• TPSA: 57.78 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 7
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	417.60
LogP ≤ 5	5.90
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of 4-methyl-4-[2-(2-methyl-4-pyridinyl)-3-propan-2-yl-1H-indol-5-yl]-1-[(3S)-pyrrolidin-3-yl]pentan-3-one?

The IUPAC name of 4-methyl-4-[2-(2-methyl-4-pyridinyl)-3-propan-2-yl-1H-indol-5-yl]-1-[(3S)-pyrrolidin-3-yl]pentan-3-one (CID 158912677) is 4-methyl-4-[2-(2-methyl-4-pyridinyl)-3-propan-2-yl-1H-indol-5-yl]-1-[(3S)-pyrrolidin-3-yl]pentan-3-one.

What is the SMILES notation for 4-methyl-4-[2-(2-methyl-4-pyridinyl)-3-propan-2-yl-1H-indol-5-yl]-1-[(3S)-pyrrolidin-3-yl]pentan-3-one?

The canonical SMILES for 4-methyl-4-[2-(2-methyl-4-pyridinyl)-3-propan-2-yl-1H-indol-5-yl]-1-[(3S)-pyrrolidin-3-yl]pentan-3-one is Cc1cc(-c2[nH]c3ccc(C(C)(C)C(=O)CC[C@H]4CCNC4)cc3c2C(C)C)ccn1.

What is the InChIKey of 4-methyl-4-[2-(2-methyl-4-pyridinyl)-3-propan-2-yl-1H-indol-5-yl]-1-[(3S)-pyrrolidin-3-yl]pentan-3-one?

The InChIKey is JGVRAVOUWXPPSC-IBGZPJMESA-N. The full InChI is InChI=1S/C27H35N3O/c1-17(2)25-22-15-21(27(4,5)24(31)9-6-19-10-12-28-16-19)7-8-23(22)30-26(25)20-11-13-29-18(3)14-20/h7-8,11,13-15,17,19,28,30H,6,9-10,12,16H2,1-5H3/t19-/m0/s1.

What are the key properties of 4-methyl-4-[2-(2-methyl-4-pyridinyl)-3-propan-2-yl-1H-indol-5-yl]-1-[(3S)-pyrrolidin-3-yl]pentan-3-one?

4-methyl-4-[2-(2-methyl-4-pyridinyl)-3-propan-2-yl-1H-indol-5-yl]-1-[(3S)-pyrrolidin-3-yl]pentan-3-one has a molecular weight of 417.60 g/mol, XLogP of 5.90, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 4-methyl-4-[2-(2-methyl-4-pyridinyl)-3-propan-2-yl-1H-indol-5-yl]-1-[(3S)-pyrrolidin-3-yl]pentan-3-one is sourced from PubChem (CID 158912677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).