1-[6-[4-chloro-2-[4-(1-methylpiperidin-4-yl)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]-2,3-dihydroindol-1-yl]prop-2-en-1-one

C30H29ClN4O — CID 146401334

About 1-[6-[4-chloro-2-[4-(1-methylpiperidin-4-yl)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]-2,3-dihydroindol-1-yl]prop-2-en-1-one

1-[6-[4-chloro-2-[4-(1-methylpiperidin-4-yl)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]-2,3-dihydroindol-1-yl]prop-2-en-1-one (PubChem CID 146401334) has the molecular formula C30H29ClN4O and a molecular weight of 497.04 g/mol. Its IUPAC name is 1-[6-[4-chloro-2-[4-(1-methylpiperidin-4-yl)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]-2,3-dihydroindol-1-yl]prop-2-en-1-one.

Molecular Properties

• Compound Name: 1-[6-[4-chloro-2-[4-(1-methylpiperidin-4-yl)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]-2,3-dihydroindol-1-yl]prop-2-en-1-one
• PubChem CID: 146401334
• Molecular Formula: C30H29ClN4O
• Molecular Weight: 497.04 g/mol
• Exact Mass: 496.20
• IUPAC Name: 1-[6-[4-chloro-2-[4-(1-methylpiperidin-4-yl)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]-2,3-dihydroindol-1-yl]prop-2-en-1-one
• SMILES: C=CC(=O)N1CCc2ccc(-c3c(-c4ccc(C5CCN(C)CC5)cc4)[nH]c4nccc(Cl)c34)cc21
• InChI: InChI=1S/C30H29ClN4O/c1-3-26(36)35-17-13-21-6-9-23(18-25(21)35)27-28-24(31)10-14-32-30(28)33-29(27)22-7-4-19(5-8-22)20-11-15-34(2)16-12-20/h3-10,14,18,20H,1,11-13,15-17H2,2H3,(H,32,33)
• InChIKey: LWXBRPGDCIXNIT-UHFFFAOYSA-N
• XLogP: 6.43
• TPSA: 52.23 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	497.04
LogP ≤ 5	6.43
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[6-[4-chloro-2-[4-(1-methylpiperidin-4-yl)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]-2,3-dihydroindol-1-yl]prop-2-en-1-one?

The IUPAC name of 1-[6-[4-chloro-2-[4-(1-methylpiperidin-4-yl)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]-2,3-dihydroindol-1-yl]prop-2-en-1-one (CID 146401334) is 1-[6-[4-chloro-2-[4-(1-methylpiperidin-4-yl)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]-2,3-dihydroindol-1-yl]prop-2-en-1-one.

What is the SMILES notation for 1-[6-[4-chloro-2-[4-(1-methylpiperidin-4-yl)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]-2,3-dihydroindol-1-yl]prop-2-en-1-one?

The canonical SMILES for 1-[6-[4-chloro-2-[4-(1-methylpiperidin-4-yl)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]-2,3-dihydroindol-1-yl]prop-2-en-1-one is C=CC(=O)N1CCc2ccc(-c3c(-c4ccc(C5CCN(C)CC5)cc4)[nH]c4nccc(Cl)c34)cc21.

What is the InChIKey of 1-[6-[4-chloro-2-[4-(1-methylpiperidin-4-yl)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]-2,3-dihydroindol-1-yl]prop-2-en-1-one?

The InChIKey is LWXBRPGDCIXNIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H29ClN4O/c1-3-26(36)35-17-13-21-6-9-23(18-25(21)35)27-28-24(31)10-14-32-30(28)33-29(27)22-7-4-19(5-8-22)20-11-15-34(2)16-12-20/h3-10,14,18,20H,1,11-13,15-17H2,2H3,(H,32,33).

What are the key properties of 1-[6-[4-chloro-2-[4-(1-methylpiperidin-4-yl)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]-2,3-dihydroindol-1-yl]prop-2-en-1-one?

1-[6-[4-chloro-2-[4-(1-methylpiperidin-4-yl)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]-2,3-dihydroindol-1-yl]prop-2-en-1-one has a molecular weight of 497.04 g/mol, XLogP of 6.43, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[6-[4-chloro-2-[4-(1-methylpiperidin-4-yl)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]-2,3-dihydroindol-1-yl]prop-2-en-1-one is sourced from PubChem (CID 146401334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).