3-[4-[4-(6-chloro-2-methyl-1H-indol-3-yl)-3,6-dihydro-2H-pyridin-1-yl]butyl]-7-fluoro-3-methyl-1H-indol-2-one

C₂₇H₂₉ClFN₃O — CID 44535431

About 3-[4-[4-(6-chloro-2-methyl-1H-indol-3-yl)-3,6-dihydro-2H-pyridin-1-yl]butyl]-7-fluoro-3-methyl-1H-indol-2-one

3-[4-[4-(6-chloro-2-methyl-1H-indol-3-yl)-3,6-dihydro-2H-pyridin-1-yl]butyl]-7-fluoro-3-methyl-1H-indol-2-one (PubChem CID 44535431) has the molecular formula C₂₇H₂₉ClFN₃O and a molecular weight of 466.00 g/mol. Its IUPAC name is 3-[4-[4-(6-chloro-2-methyl-1H-indol-3-yl)-3,6-dihydro-2H-pyridin-1-yl]butyl]-7-fluoro-3-methyl-1H-indol-2-one.

Molecular Properties

• Compound Name: 3-[4-[4-(6-chloro-2-methyl-1H-indol-3-yl)-3,6-dihydro-2H-pyridin-1-yl]butyl]-7-fluoro-3-methyl-1H-indol-2-one
• PubChem CID: 44535431
• Molecular Formula: C₂₇H₂₉ClFN₃O
• Molecular Weight: 466.00 g/mol
• Exact Mass: 465.20
• IUPAC Name: 3-[4-[4-(6-chloro-2-methyl-1H-indol-3-yl)-3,6-dihydro-2H-pyridin-1-yl]butyl]-7-fluoro-3-methyl-1H-indol-2-one
• SMILES: Cc1[nH]c2cc(Cl)ccc2c1C1=CCN(CCCCC2(C)C(=O)Nc3c(F)cccc32)CC1
• InChI: InChI=1S/C27H29ClFN3O/c1-17-24(20-9-8-19(28)16-23(20)30-17)18-10-14-32(15-11-18)13-4-3-12-27(2)21-6-5-7-22(29)25(21)31-26(27)33/h5-10,16,30H,3-4,11-15H2,1-2H3,(H,31,33)
• InChIKey: MVOLZYMREZWVGS-UHFFFAOYSA-N
• XLogP: 6.44
• TPSA: 48.13 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 2
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	466.00
LogP ≤ 5	6.44
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[4-[4-(6-chloro-2-methyl-1H-indol-3-yl)-3,6-dihydro-2H-pyridin-1-yl]butyl]-7-fluoro-3-methyl-1H-indol-2-one?

The IUPAC name of 3-[4-[4-(6-chloro-2-methyl-1H-indol-3-yl)-3,6-dihydro-2H-pyridin-1-yl]butyl]-7-fluoro-3-methyl-1H-indol-2-one (CID 44535431) is 3-[4-[4-(6-chloro-2-methyl-1H-indol-3-yl)-3,6-dihydro-2H-pyridin-1-yl]butyl]-7-fluoro-3-methyl-1H-indol-2-one.

What is the SMILES notation for 3-[4-[4-(6-chloro-2-methyl-1H-indol-3-yl)-3,6-dihydro-2H-pyridin-1-yl]butyl]-7-fluoro-3-methyl-1H-indol-2-one?

The canonical SMILES for 3-[4-[4-(6-chloro-2-methyl-1H-indol-3-yl)-3,6-dihydro-2H-pyridin-1-yl]butyl]-7-fluoro-3-methyl-1H-indol-2-one is Cc1[nH]c2cc(Cl)ccc2c1C1=CCN(CCCCC2(C)C(=O)Nc3c(F)cccc32)CC1.

What is the InChIKey of 3-[4-[4-(6-chloro-2-methyl-1H-indol-3-yl)-3,6-dihydro-2H-pyridin-1-yl]butyl]-7-fluoro-3-methyl-1H-indol-2-one?

The InChIKey is MVOLZYMREZWVGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29ClFN3O/c1-17-24(20-9-8-19(28)16-23(20)30-17)18-10-14-32(15-11-18)13-4-3-12-27(2)21-6-5-7-22(29)25(21)31-26(27)33/h5-10,16,30H,3-4,11-15H2,1-2H3,(H,31,33).

What are the key properties of 3-[4-[4-(6-chloro-2-methyl-1H-indol-3-yl)-3,6-dihydro-2H-pyridin-1-yl]butyl]-7-fluoro-3-methyl-1H-indol-2-one?

3-[4-[4-(6-chloro-2-methyl-1H-indol-3-yl)-3,6-dihydro-2H-pyridin-1-yl]butyl]-7-fluoro-3-methyl-1H-indol-2-one has a molecular weight of 466.00 g/mol, XLogP of 6.44, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-[4-(6-chloro-2-methyl-1H-indol-3-yl)-3,6-dihydro-2H-pyridin-1-yl]butyl]-7-fluoro-3-methyl-1H-indol-2-one is sourced from PubChem (CID 44535431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 44535431 — identifiers, structure, computed properties (public domain)

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