1-[4-[(7-bromo-2,3-dihydro-1H-indol-5-yl)sulfonyl-ethylcarbamoyl]-2-(3,4-dihydro-1H-isoquinoline-2-carbonyl)phenyl]-N,N-dibutyl-4-chloro-5-methylpyrazole-3-carboxamide

C40H46BrClN6O5S — CID 123770793

IUPAC1-[4-[(7-bromo-2,3-dihydro-1H-indol-5-yl)sulfonyl-ethylcarbamoyl]-2-(3,4-dihydro-1H-isoquinoline-2-carbonyl)phenyl]-N,N-dibutyl-4-chloro-5-methylpyrazole-3-carboxamide
SMILESCCCCN(CCCC)C(=O)c1nn(-c2ccc(C(=O)N(CC)S(=O)(=O)c3cc(Br)c4c(c3)CCN4)cc2C(=O)N2CCc3ccccc3C2)c(C)c1Cl
InChIInChI=1S/C40H46BrClN6O5S/c1-5-8-19-45(20-9-6-2)40(51)37-35(42)26(4)48(44-37)34-15-14-29(23-32(34)39(50)46-21-17-27-12-10-11-13-30(27)25-46)38(49)47(7-3)54(52,53)31-22-28-16-18-43-36(28)33(41)24-31/h10-15,22-24,43H,5-9,16-21,25H2,1-4H3
InChIKeyOPDOCWXSUGMQGT-UHFFFAOYSA-N
MW838.27 g/mol
LogP7.66
Rot. Bonds13

About 1-[4-[(7-bromo-2,3-dihydro-1H-indol-5-yl)sulfonyl-ethylcarbamoyl]-2-(3,4-dihydro-1H-isoquinoline-2-carbonyl)phenyl]-N,N-dibutyl-4-chloro-5-methylpyrazole-3-carboxamide

1-[4-[(7-bromo-2,3-dihydro-1H-indol-5-yl)sulfonyl-ethylcarbamoyl]-2-(3,4-dihydro-1H-isoquinoline-2-carbonyl)phenyl]-N,N-dibutyl-4-chloro-5-methylpyrazole-3-carboxamide (PubChem CID 123770793) has the molecular formula C40H46BrClN6O5S and a molecular weight of 838.27 g/mol. Its IUPAC name is 1-[4-[(7-bromo-2,3-dihydro-1H-indol-5-yl)sulfonyl-ethylcarbamoyl]-2-(3,4-dihydro-1H-isoquinoline-2-carbonyl)phenyl]-N,N-dibutyl-4-chloro-5-methylpyrazole-3-carboxamide.

Molecular Properties

Compound Name1-[4-[(7-bromo-2,3-dihydro-1H-indol-5-yl)sulfonyl-ethylcarbamoyl]-2-(3,4-dihydro-1H-isoquinoline-2-carbonyl)phenyl]-N,N-dibutyl-4-chloro-5-methylpyrazole-3-carboxamide
PubChem CID123770793
Molecular FormulaC40H46BrClN6O5S
Molecular Weight838.27 g/mol
Exact Mass836.21
IUPAC Name1-[4-[(7-bromo-2,3-dihydro-1H-indol-5-yl)sulfonyl-ethylcarbamoyl]-2-(3,4-dihydro-1H-isoquinoline-2-carbonyl)phenyl]-N,N-dibutyl-4-chloro-5-methylpyrazole-3-carboxamide
SMILESCCCCN(CCCC)C(=O)c1nn(-c2ccc(C(=O)N(CC)S(=O)(=O)c3cc(Br)c4c(c3)CCN4)cc2C(=O)N2CCc3ccccc3C2)c(C)c1Cl
InChIInChI=1S/C40H46BrClN6O5S/c1-5-8-19-45(20-9-6-2)40(51)37-35(42)26(4)48(44-37)34-15-14-29(23-32(34)39(50)46-21-17-27-12-10-11-13-30(27)25-46)38(49)47(7-3)54(52,53)31-22-28-16-18-43-36(28)33(41)24-31/h10-15,22-24,43H,5-9,16-21,25H2,1-4H3
InChIKeyOPDOCWXSUGMQGT-UHFFFAOYSA-N
XLogP7.66
TPSA124.92 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500838.27
LogP ≤ 57.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 1-[4-[(7-bromo-2,3-dihydro-1H-indol-5-yl)sulfonyl-ethylcarbamoyl]-2-(3,4-dihydro-1H-isoquinoline-2-carbonyl)phenyl]-N,N-dibutyl-4-chloro-5-methylpyrazole-3-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[(7-bromo-2,3-dihydro-1H-indol-5-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-[(7-bromo-2,3-dihydro-1H-indol-5-yl)sulfonyl-ethylcarbamoyl]-2-(3,4-dihydro-1H-isoquinoline-2-carbonyl)phenyl]-N,N-dibutyl-4-chloro-5-methylpyrazole-3-carboxamide (CID 123770793) is 1-[4-[(7-bromo-2,3-dihydro-1H-indol-5-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-[(7-bromo-2,3-dihydro-1H-indol-5-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-[(7-bromo-2,3-dihydro-1H-indol-5-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)c3cc(Br)c4c(c3)CCN4)cc2C(=O)N2CCc3ccccc3C2)c(C)c1Cl.
What is the InChIKey of 1-[4-[(7-bromo-2,3-dihydro-1H-indol-5-yl)sulfonyl-ethylcarbamoyl]-2-(3,4-dihydro-1H-isoquinoline-2-carbonyl)phenyl]-N,N-dibutyl-4-chloro-5-methylpyrazole-3-carboxamide?
The InChIKey is OPDOCWXSUGMQGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H46BrClN6O5S/c1-5-8-19-45(20-9-6-2)40(51)37-35(42)26(4)48(44-37)34-15-14-29(23-32(34)39(50)46-21-17-27-12-10-11-13-30(27)25-46)38(49)47(7-3)54(52,53)31-22-28-16-18-43-36(28)33(41)24-31/h10-15,22-24,43H,5-9,16-21,25H2,1-4H3.
What are the key properties of 1-[4-[(7-bromo-2,3-dihydro-1H-indol-5-yl)sulfonyl-ethylcarbamoyl]-2-(3,4-dihydro-1H-isoquinoline-2-carbonyl)phenyl]-N,N-dibutyl-4-chloro-5-methylpyrazole-3-carboxamide?
1-[4-[(7-bromo-2,3-dihydro-1H-indol-5-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-[(7-bromo-2,3-dihydro-1H-indol-5-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 123770793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).