1-[4-[(5-bromo-2,3-dihydro-1H-indol-6-yl)sulfonyl-ethylcarbamoyl]-2-(3,4-dihydro-1H-isoquinoline-2-carbonyl)phenyl]-N,N-dibutyl-4-chloro-5-methylpyrazole-3-carboxamide

C40H46BrClN6O5S — CID 123853047

About 1-[4-[(5-bromo-2,3-dihydro-1H-indol-6-yl)sulfonyl-ethylcarbamoyl]-2-(3,4-dihydro-1H-isoquinoline-2-carbonyl)phenyl]-N,N-dibutyl-4-chloro-5-methylpyrazole-3-carboxamide

1-[4-[(5-bromo-2,3-dihydro-1H-indol-6-yl)sulfonyl-ethylcarbamoyl]-2-(3,4-dihydro-1H-isoquinoline-2-carbonyl)phenyl]-N,N-dibutyl-4-chloro-5-methylpyrazole-3-carboxamide (PubChem CID 123853047) has the molecular formula C40H46BrClN6O5S and a molecular weight of 838.27 g/mol. Its IUPAC name is 1-[4-[(5-bromo-2,3-dihydro-1H-indol-6-yl)sulfonyl-ethylcarbamoyl]-2-(3,4-dihydro-1H-isoquinoline-2-carbonyl)phenyl]-N,N-dibutyl-4-chloro-5-methylpyrazole-3-carboxamide.

Molecular Properties

• Compound Name: 1-[4-[(5-bromo-2,3-dihydro-1H-indol-6-yl)sulfonyl-ethylcarbamoyl]-2-(3,4-dihydro-1H-isoquinoline-2-carbonyl)phenyl]-N,N-dibutyl-4-chloro-5-methylpyrazole-3-carboxamide
• PubChem CID: 123853047
• Molecular Formula: C40H46BrClN6O5S
• Molecular Weight: 838.27 g/mol
• Exact Mass: 836.21
• IUPAC Name: 1-[4-[(5-bromo-2,3-dihydro-1H-indol-6-yl)sulfonyl-ethylcarbamoyl]-2-(3,4-dihydro-1H-isoquinoline-2-carbonyl)phenyl]-N,N-dibutyl-4-chloro-5-methylpyrazole-3-carboxamide
• SMILES: CCCCN(CCCC)C(=O)c1nn(-c2ccc(C(=O)N(CC)S(=O)(=O)c3cc4c(cc3Br)CCN4)cc2C(=O)N2CCc3ccccc3C2)c(C)c1Cl
• InChI: InChI=1S/C40H46BrClN6O5S/c1-5-8-19-45(20-9-6-2)40(51)37-36(42)26(4)48(44-37)34-15-14-29(22-31(34)39(50)46-21-17-27-12-10-11-13-30(27)25-46)38(49)47(7-3)54(52,53)35-24-33-28(16-18-43-33)23-32(35)41/h10-15,22-24,43H,5-9,16-21,25H2,1-4H3
• InChIKey: RORZNWTXCAMUJZ-UHFFFAOYSA-N
• XLogP: 7.66
• TPSA: 124.92 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 13
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	838.27
LogP ≤ 5	7.66
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 1-[4-[(5-bromo-2,3-dihydro-1H-indol-6-yl)sulfonyl-ethylcarbamoyl]-2-(3,4-dihydro-1H-isoquinoline-2-carbonyl)phenyl]-N,N-dibutyl-4-chloro-5-methylpyrazole-3-carboxamide?

The IUPAC name of 1-[4-[(5-bromo-2,3-dihydro-1H-indol-6-yl)sulfonyl-ethylcarbamoyl]-2-(3,4-dihydro-1H-isoquinoline-2-carbonyl)phenyl]-N,N-dibutyl-4-chloro-5-methylpyrazole-3-carboxamide (CID 123853047) is 1-[4-[(5-bromo-2,3-dihydro-1H-indol-6-yl)sulfonyl-ethylcarbamoyl]-2-(3,4-dihydro-1H-isoquinoline-2-carbonyl)phenyl]-N,N-dibutyl-4-chloro-5-methylpyrazole-3-carboxamide.

What is the SMILES notation for 1-[4-[(5-bromo-2,3-dihydro-1H-indol-6-yl)sulfonyl-ethylcarbamoyl]-2-(3,4-dihydro-1H-isoquinoline-2-carbonyl)phenyl]-N,N-dibutyl-4-chloro-5-methylpyrazole-3-carboxamide?

The canonical SMILES for 1-[4-[(5-bromo-2,3-dihydro-1H-indol-6-yl)sulfonyl-ethylcarbamoyl]-2-(3,4-dihydro-1H-isoquinoline-2-carbonyl)phenyl]-N,N-dibutyl-4-chloro-5-methylpyrazole-3-carboxamide is CCCCN(CCCC)C(=O)c1nn(-c2ccc(C(=O)N(CC)S(=O)(=O)c3cc4c(cc3Br)CCN4)cc2C(=O)N2CCc3ccccc3C2)c(C)c1Cl.

What is the InChIKey of 1-[4-[(5-bromo-2,3-dihydro-1H-indol-6-yl)sulfonyl-ethylcarbamoyl]-2-(3,4-dihydro-1H-isoquinoline-2-carbonyl)phenyl]-N,N-dibutyl-4-chloro-5-methylpyrazole-3-carboxamide?

The InChIKey is RORZNWTXCAMUJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H46BrClN6O5S/c1-5-8-19-45(20-9-6-2)40(51)37-36(42)26(4)48(44-37)34-15-14-29(22-31(34)39(50)46-21-17-27-12-10-11-13-30(27)25-46)38(49)47(7-3)54(52,53)35-24-33-28(16-18-43-33)23-32(35)41/h10-15,22-24,43H,5-9,16-21,25H2,1-4H3.

What are the key properties of 1-[4-[(5-bromo-2,3-dihydro-1H-indol-6-yl)sulfonyl-ethylcarbamoyl]-2-(3,4-dihydro-1H-isoquinoline-2-carbonyl)phenyl]-N,N-dibutyl-4-chloro-5-methylpyrazole-3-carboxamide?

1-[4-[(5-bromo-2,3-dihydro-1H-indol-6-yl)sulfonyl-ethylcarbamoyl]-2-(3,4-dihydro-1H-isoquinoline-2-carbonyl)phenyl]-N,N-dibutyl-4-chloro-5-methylpyrazole-3-carboxamide has a molecular weight of 838.27 g/mol, XLogP of 7.66, 13 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[(5-bromo-2,3-dihydro-1H-indol-6-yl)sulfonyl-ethylcarbamoyl]-2-(3,4-dihydro-1H-isoquinoline-2-carbonyl)phenyl]-N,N-dibutyl-4-chloro-5-methylpyrazole-3-carboxamide is sourced from PubChem (CID 123853047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).