N-[2-[4-[[3-(benzenesulfonyl)-8-chloro-7-(2-methylphenyl)pyrrolo[3,2-e]indazol-6-yl]methyl]phenyl]ethyl]-3-fluoropropan-1-amine

C34H32ClFN4O2S — CID 155589973

About N-[2-[4-[[3-(benzenesulfonyl)-8-chloro-7-(2-methylphenyl)pyrrolo[3,2-e]indazol-6-yl]methyl]phenyl]ethyl]-3-fluoropropan-1-amine

N-[2-[4-[[3-(benzenesulfonyl)-8-chloro-7-(2-methylphenyl)pyrrolo[3,2-e]indazol-6-yl]methyl]phenyl]ethyl]-3-fluoropropan-1-amine (PubChem CID 155589973) has the molecular formula C34H32ClFN4O2S and a molecular weight of 615.17 g/mol. Its IUPAC name is N-[2-[4-[[3-(benzenesulfonyl)-8-chloro-7-(2-methylphenyl)pyrrolo[3,2-e]indazol-6-yl]methyl]phenyl]ethyl]-3-fluoropropan-1-amine.

Molecular Properties

• Compound Name: N-[2-[4-[[3-(benzenesulfonyl)-8-chloro-7-(2-methylphenyl)pyrrolo[3,2-e]indazol-6-yl]methyl]phenyl]ethyl]-3-fluoropropan-1-amine
• PubChem CID: 155589973
• Molecular Formula: C34H32ClFN4O2S
• Molecular Weight: 615.17 g/mol
• Exact Mass: 614.19
• IUPAC Name: N-[2-[4-[[3-(benzenesulfonyl)-8-chloro-7-(2-methylphenyl)pyrrolo[3,2-e]indazol-6-yl]methyl]phenyl]ethyl]-3-fluoropropan-1-amine
• SMILES: Cc1ccccc1-c1c(Cl)c2c3cnn(S(=O)(=O)c4ccccc4)c3ccc2n1Cc1ccc(CCNCCCF)cc1
• InChI: InChI=1S/C34H32ClFN4O2S/c1-24-8-5-6-11-28(24)34-33(35)32-29-22-38-40(43(41,42)27-9-3-2-4-10-27)30(29)16-17-31(32)39(34)23-26-14-12-25(13-15-26)18-21-37-20-7-19-36/h2-6,8-17,22,37H,7,18-21,23H2,1H3
• InChIKey: HGJJHLQTSTUIFP-UHFFFAOYSA-N
• XLogP: 7.40
• TPSA: 68.92 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	615.17
LogP ≤ 5	7.40
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[2-[4-[[3-(benzenesulfonyl)-8-chloro-7-(2-methylphenyl)pyrrolo[3,2-e]indazol-6-yl]methyl]phenyl]ethyl]-3-fluoropropan-1-amine?

The IUPAC name of N-[2-[4-[[3-(benzenesulfonyl)-8-chloro-7-(2-methylphenyl)pyrrolo[3,2-e]indazol-6-yl]methyl]phenyl]ethyl]-3-fluoropropan-1-amine (CID 155589973) is N-[2-[4-[[3-(benzenesulfonyl)-8-chloro-7-(2-methylphenyl)pyrrolo[3,2-e]indazol-6-yl]methyl]phenyl]ethyl]-3-fluoropropan-1-amine.

What is the SMILES notation for N-[2-[4-[[3-(benzenesulfonyl)-8-chloro-7-(2-methylphenyl)pyrrolo[3,2-e]indazol-6-yl]methyl]phenyl]ethyl]-3-fluoropropan-1-amine?

The canonical SMILES for N-[2-[4-[[3-(benzenesulfonyl)-8-chloro-7-(2-methylphenyl)pyrrolo[3,2-e]indazol-6-yl]methyl]phenyl]ethyl]-3-fluoropropan-1-amine is Cc1ccccc1-c1c(Cl)c2c3cnn(S(=O)(=O)c4ccccc4)c3ccc2n1Cc1ccc(CCNCCCF)cc1.

What is the InChIKey of N-[2-[4-[[3-(benzenesulfonyl)-8-chloro-7-(2-methylphenyl)pyrrolo[3,2-e]indazol-6-yl]methyl]phenyl]ethyl]-3-fluoropropan-1-amine?

The InChIKey is HGJJHLQTSTUIFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H32ClFN4O2S/c1-24-8-5-6-11-28(24)34-33(35)32-29-22-38-40(43(41,42)27-9-3-2-4-10-27)30(29)16-17-31(32)39(34)23-26-14-12-25(13-15-26)18-21-37-20-7-19-36/h2-6,8-17,22,37H,7,18-21,23H2,1H3.

What are the key properties of N-[2-[4-[[3-(benzenesulfonyl)-8-chloro-7-(2-methylphenyl)pyrrolo[3,2-e]indazol-6-yl]methyl]phenyl]ethyl]-3-fluoropropan-1-amine?

N-[2-[4-[[3-(benzenesulfonyl)-8-chloro-7-(2-methylphenyl)pyrrolo[3,2-e]indazol-6-yl]methyl]phenyl]ethyl]-3-fluoropropan-1-amine has a molecular weight of 615.17 g/mol, XLogP of 7.40, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[4-[[3-(benzenesulfonyl)-8-chloro-7-(2-methylphenyl)pyrrolo[3,2-e]indazol-6-yl]methyl]phenyl]ethyl]-3-fluoropropan-1-amine is sourced from PubChem (CID 155589973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).