1-[(3S)-1-[2-[1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-2-yl]-1-methylbenzimidazole-5-carbonyl]piperidin-3-yl]but-3-en-2-one

C29H31N5O2 — CID 153031535

About 1-[(3S)-1-[2-[1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-2-yl]-1-methylbenzimidazole-5-carbonyl]piperidin-3-yl]but-3-en-2-one

1-[(3S)-1-[2-[1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-2-yl]-1-methylbenzimidazole-5-carbonyl]piperidin-3-yl]but-3-en-2-one (PubChem CID 153031535) has the molecular formula C29H31N5O2 and a molecular weight of 481.60 g/mol. Its IUPAC name is 1-[(3S)-1-[2-[1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-2-yl]-1-methylbenzimidazole-5-carbonyl]piperidin-3-yl]but-3-en-2-one.

Molecular Properties

• Compound Name: 1-[(3S)-1-[2-[1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-2-yl]-1-methylbenzimidazole-5-carbonyl]piperidin-3-yl]but-3-en-2-one
• PubChem CID: 153031535
• Molecular Formula: C29H31N5O2
• Molecular Weight: 481.60 g/mol
• Exact Mass: 481.25
• IUPAC Name: 1-[(3S)-1-[2-[1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-2-yl]-1-methylbenzimidazole-5-carbonyl]piperidin-3-yl]but-3-en-2-one
• SMILES: C=CC(=O)C[C@@H]1CCCN(C(=O)c2ccc3c(c2)nc(-c2cc4cccnc4n2CC2CC2)n3C)C1
• InChI: InChI=1S/C29H31N5O2/c1-3-23(35)14-20-6-5-13-33(17-20)29(36)22-10-11-25-24(15-22)31-28(32(25)2)26-16-21-7-4-12-30-27(21)34(26)18-19-8-9-19/h3-4,7,10-12,15-16,19-20H,1,5-6,8-9,13-14,17-18H2,2H3/t20-/m0/s1
• InChIKey: VDXCWBRWVWVJDC-FQEVSTJZSA-N
• XLogP: 5.00
• TPSA: 73.02 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	481.60
LogP ≤ 5	5.00
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[(3S)-1-[2-[1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-2-yl]-1-methylbenzimidazole-5-carbonyl]piperidin-3-yl]but-3-en-2-one?

The IUPAC name of 1-[(3S)-1-[2-[1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-2-yl]-1-methylbenzimidazole-5-carbonyl]piperidin-3-yl]but-3-en-2-one (CID 153031535) is 1-[(3S)-1-[2-[1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-2-yl]-1-methylbenzimidazole-5-carbonyl]piperidin-3-yl]but-3-en-2-one.

What is the SMILES notation for 1-[(3S)-1-[2-[1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-2-yl]-1-methylbenzimidazole-5-carbonyl]piperidin-3-yl]but-3-en-2-one?

The canonical SMILES for 1-[(3S)-1-[2-[1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-2-yl]-1-methylbenzimidazole-5-carbonyl]piperidin-3-yl]but-3-en-2-one is C=CC(=O)C[C@@H]1CCCN(C(=O)c2ccc3c(c2)nc(-c2cc4cccnc4n2CC2CC2)n3C)C1.

What is the InChIKey of 1-[(3S)-1-[2-[1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-2-yl]-1-methylbenzimidazole-5-carbonyl]piperidin-3-yl]but-3-en-2-one?

The InChIKey is VDXCWBRWVWVJDC-FQEVSTJZSA-N. The full InChI is InChI=1S/C29H31N5O2/c1-3-23(35)14-20-6-5-13-33(17-20)29(36)22-10-11-25-24(15-22)31-28(32(25)2)26-16-21-7-4-12-30-27(21)34(26)18-19-8-9-19/h3-4,7,10-12,15-16,19-20H,1,5-6,8-9,13-14,17-18H2,2H3/t20-/m0/s1.

What are the key properties of 1-[(3S)-1-[2-[1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-2-yl]-1-methylbenzimidazole-5-carbonyl]piperidin-3-yl]but-3-en-2-one?

1-[(3S)-1-[2-[1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-2-yl]-1-methylbenzimidazole-5-carbonyl]piperidin-3-yl]but-3-en-2-one has a molecular weight of 481.60 g/mol, XLogP of 5.00, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(3S)-1-[2-[1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-2-yl]-1-methylbenzimidazole-5-carbonyl]piperidin-3-yl]but-3-en-2-one is sourced from PubChem (CID 153031535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).