1-[4-methoxy-3-[5-[(2-phenylazepan-1-yl)methyl]-1H-pyrrol-2-yl]phenyl]sulfonyl-2,3-dihydroindole

C32H35N3O3S — CID 67778968

About 1-[4-methoxy-3-[5-[(2-phenylazepan-1-yl)methyl]-1H-pyrrol-2-yl]phenyl]sulfonyl-2,3-dihydroindole

1-[4-methoxy-3-[5-[(2-phenylazepan-1-yl)methyl]-1H-pyrrol-2-yl]phenyl]sulfonyl-2,3-dihydroindole (PubChem CID 67778968) has the molecular formula C32H35N3O3S and a molecular weight of 541.72 g/mol. Its IUPAC name is 1-[4-methoxy-3-[5-[(2-phenylazepan-1-yl)methyl]-1H-pyrrol-2-yl]phenyl]sulfonyl-2,3-dihydroindole.

Molecular Properties

• Compound Name: 1-[4-methoxy-3-[5-[(2-phenylazepan-1-yl)methyl]-1H-pyrrol-2-yl]phenyl]sulfonyl-2,3-dihydroindole
• PubChem CID: 67778968
• Molecular Formula: C32H35N3O3S
• Molecular Weight: 541.72 g/mol
• Exact Mass: 541.24
• IUPAC Name: 1-[4-methoxy-3-[5-[(2-phenylazepan-1-yl)methyl]-1H-pyrrol-2-yl]phenyl]sulfonyl-2,3-dihydroindole
• SMILES: COc1ccc(S(=O)(=O)N2CCc3ccccc32)cc1-c1ccc(CN2CCCCCC2c2ccccc2)[nH]1
• InChI: InChI=1S/C32H35N3O3S/c1-38-32-18-16-27(39(36,37)35-21-19-25-12-7-8-14-31(25)35)22-28(32)29-17-15-26(33-29)23-34-20-9-3-6-13-30(34)24-10-4-2-5-11-24/h2,4-5,7-8,10-12,14-18,22,30,33H,3,6,9,13,19-21,23H2,1H3
• InChIKey: DFVOBVBNDPPPBZ-UHFFFAOYSA-N
• XLogP: 6.56
• TPSA: 65.64 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	541.72
LogP ≤ 5	6.56
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 1-[4-methoxy-3-[5-[(2-phenylazepan-1-yl)methyl]-1H-pyrrol-2-yl]phenyl]sulfonyl-2,3-dihydroindole?

The IUPAC name of 1-[4-methoxy-3-[5-[(2-phenylazepan-1-yl)methyl]-1H-pyrrol-2-yl]phenyl]sulfonyl-2,3-dihydroindole (CID 67778968) is 1-[4-methoxy-3-[5-[(2-phenylazepan-1-yl)methyl]-1H-pyrrol-2-yl]phenyl]sulfonyl-2,3-dihydroindole.

What is the SMILES notation for 1-[4-methoxy-3-[5-[(2-phenylazepan-1-yl)methyl]-1H-pyrrol-2-yl]phenyl]sulfonyl-2,3-dihydroindole?

The canonical SMILES for 1-[4-methoxy-3-[5-[(2-phenylazepan-1-yl)methyl]-1H-pyrrol-2-yl]phenyl]sulfonyl-2,3-dihydroindole is COc1ccc(S(=O)(=O)N2CCc3ccccc32)cc1-c1ccc(CN2CCCCCC2c2ccccc2)[nH]1.

What is the InChIKey of 1-[4-methoxy-3-[5-[(2-phenylazepan-1-yl)methyl]-1H-pyrrol-2-yl]phenyl]sulfonyl-2,3-dihydroindole?

The InChIKey is DFVOBVBNDPPPBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H35N3O3S/c1-38-32-18-16-27(39(36,37)35-21-19-25-12-7-8-14-31(25)35)22-28(32)29-17-15-26(33-29)23-34-20-9-3-6-13-30(34)24-10-4-2-5-11-24/h2,4-5,7-8,10-12,14-18,22,30,33H,3,6,9,13,19-21,23H2,1H3.

What are the key properties of 1-[4-methoxy-3-[5-[(2-phenylazepan-1-yl)methyl]-1H-pyrrol-2-yl]phenyl]sulfonyl-2,3-dihydroindole?

1-[4-methoxy-3-[5-[(2-phenylazepan-1-yl)methyl]-1H-pyrrol-2-yl]phenyl]sulfonyl-2,3-dihydroindole has a molecular weight of 541.72 g/mol, XLogP of 6.56, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-methoxy-3-[5-[(2-phenylazepan-1-yl)methyl]-1H-pyrrol-2-yl]phenyl]sulfonyl-2,3-dihydroindole is sourced from PubChem (CID 67778968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).