methyl 1-[1-(4-chloro-3-fluorophenyl)spiro[2H-pyrrolo[3,2-b]pyridine-3,1'-cyclopentane]-5-carbonyl]-3,3-dimethylpiperidine-4-carboxylate

C27H31ClFN3O3 — CID 170606502

About methyl 1-[1-(4-chloro-3-fluorophenyl)spiro[2H-pyrrolo[3,2-b]pyridine-3,1'-cyclopentane]-5-carbonyl]-3,3-dimethylpiperidine-4-carboxylate

methyl 1-[1-(4-chloro-3-fluorophenyl)spiro[2H-pyrrolo[3,2-b]pyridine-3,1'-cyclopentane]-5-carbonyl]-3,3-dimethylpiperidine-4-carboxylate (PubChem CID 170606502) has the molecular formula C27H31ClFN3O3 and a molecular weight of 500.01 g/mol. Its IUPAC name is methyl 1-[1-(4-chloro-3-fluorophenyl)spiro[2H-pyrrolo[3,2-b]pyridine-3,1'-cyclopentane]-5-carbonyl]-3,3-dimethylpiperidine-4-carboxylate.

Molecular Properties

• Compound Name: methyl 1-[1-(4-chloro-3-fluorophenyl)spiro[2H-pyrrolo[3,2-b]pyridine-3,1'-cyclopentane]-5-carbonyl]-3,3-dimethylpiperidine-4-carboxylate
• PubChem CID: 170606502
• Molecular Formula: C27H31ClFN3O3
• Molecular Weight: 500.01 g/mol
• Exact Mass: 499.20
• IUPAC Name: methyl 1-[1-(4-chloro-3-fluorophenyl)spiro[2H-pyrrolo[3,2-b]pyridine-3,1'-cyclopentane]-5-carbonyl]-3,3-dimethylpiperidine-4-carboxylate
• SMILES: COC(=O)C1CCN(C(=O)c2ccc3c(n2)C2(CCCC2)CN3c2ccc(Cl)c(F)c2)CC1(C)C
• InChI: InChI=1S/C27H31ClFN3O3/c1-26(2)15-31(13-10-18(26)25(34)35-3)24(33)21-8-9-22-23(30-21)27(11-4-5-12-27)16-32(22)17-6-7-19(28)20(29)14-17/h6-9,14,18H,4-5,10-13,15-16H2,1-3H3
• InChIKey: LIDGEGVOVHIELP-UHFFFAOYSA-N
• XLogP: 5.50
• TPSA: 62.74 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	500.01
LogP ≤ 5	5.50
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of methyl 1-[1-(4-chloro-3-fluorophenyl)spiro[2H-pyrrolo[3,2-b]pyridine-3,1'-cyclopentane]-5-carbonyl]-3,3-dimethylpiperidine-4-carboxylate?

The IUPAC name of methyl 1-[1-(4-chloro-3-fluorophenyl)spiro[2H-pyrrolo[3,2-b]pyridine-3,1'-cyclopentane]-5-carbonyl]-3,3-dimethylpiperidine-4-carboxylate (CID 170606502) is methyl 1-[1-(4-chloro-3-fluorophenyl)spiro[2H-pyrrolo[3,2-b]pyridine-3,1'-cyclopentane]-5-carbonyl]-3,3-dimethylpiperidine-4-carboxylate.

What is the SMILES notation for methyl 1-[1-(4-chloro-3-fluorophenyl)spiro[2H-pyrrolo[3,2-b]pyridine-3,1'-cyclopentane]-5-carbonyl]-3,3-dimethylpiperidine-4-carboxylate?

The canonical SMILES for methyl 1-[1-(4-chloro-3-fluorophenyl)spiro[2H-pyrrolo[3,2-b]pyridine-3,1'-cyclopentane]-5-carbonyl]-3,3-dimethylpiperidine-4-carboxylate is COC(=O)C1CCN(C(=O)c2ccc3c(n2)C2(CCCC2)CN3c2ccc(Cl)c(F)c2)CC1(C)C.

What is the InChIKey of methyl 1-[1-(4-chloro-3-fluorophenyl)spiro[2H-pyrrolo[3,2-b]pyridine-3,1'-cyclopentane]-5-carbonyl]-3,3-dimethylpiperidine-4-carboxylate?

The InChIKey is LIDGEGVOVHIELP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31ClFN3O3/c1-26(2)15-31(13-10-18(26)25(34)35-3)24(33)21-8-9-22-23(30-21)27(11-4-5-12-27)16-32(22)17-6-7-19(28)20(29)14-17/h6-9,14,18H,4-5,10-13,15-16H2,1-3H3.

What are the key properties of methyl 1-[1-(4-chloro-3-fluorophenyl)spiro[2H-pyrrolo[3,2-b]pyridine-3,1'-cyclopentane]-5-carbonyl]-3,3-dimethylpiperidine-4-carboxylate?

methyl 1-[1-(4-chloro-3-fluorophenyl)spiro[2H-pyrrolo[3,2-b]pyridine-3,1'-cyclopentane]-5-carbonyl]-3,3-dimethylpiperidine-4-carboxylate has a molecular weight of 500.01 g/mol, XLogP of 5.50, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 1-[1-(4-chloro-3-fluorophenyl)spiro[2H-pyrrolo[3,2-b]pyridine-3,1'-cyclopentane]-5-carbonyl]-3,3-dimethylpiperidine-4-carboxylate is sourced from PubChem (CID 170606502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).