N,N-dibutyl-4-chloro-1-[4-[[1-(3,4-dichlorobenzoyl)-2,3-dihydroindol-5-yl]sulfonylcarbamoyl]-2-(3,4-dihydro-1H-isoquinoline-2-carbonyl)phenyl]-5-methylpyrazole-3-carboxamide

C45H45Cl3N6O6S — CID 70696318

IUPACN,N-dibutyl-4-chloro-1-[4-[[1-(3,4-dichlorobenzoyl)-2,3-dihydroindol-5-yl]sulfonylcarbamoyl]-2-(3,4-dihydro-1H-isoquinoline-2-carbonyl)phenyl]-5-methylpyrazole-3-carboxamide
SMILESCCCCN(CCCC)C(=O)c1nn(-c2ccc(C(=O)NS(=O)(=O)c3ccc4c(c3)CCN4C(=O)c3ccc(Cl)c(Cl)c3)cc2C(=O)N2CCc3ccccc3C2)c(C)c1Cl
InChIInChI=1S/C45H45Cl3N6O6S/c1-4-6-20-51(21-7-5-2)45(58)41-40(48)28(3)54(49-41)39-16-13-31(25-35(39)44(57)52-22-18-29-10-8-9-11-33(29)27-52)42(55)50-61(59,60)34-14-17-38-30(24-34)19-23-53(38)43(56)32-12-15-36(46)37(47)26-32/h8-17,24-26H,4-7,18-23,27H2,1-3H3,(H,50,55)
InChIKeyMMGKZUBGJDEIFL-UHFFFAOYSA-N
MW904.32 g/mol
LogP8.70
Rot. Bonds13

About N,N-dibutyl-4-chloro-1-[4-[[1-(3,4-dichlorobenzoyl)-2,3-dihydroindol-5-yl]sulfonylcarbamoyl]-2-(3,4-dihydro-1H-isoquinoline-2-carbonyl)phenyl]-5-methylpyrazole-3-carboxamide

N,N-dibutyl-4-chloro-1-[4-[[1-(3,4-dichlorobenzoyl)-2,3-dihydroindol-5-yl]sulfonylcarbamoyl]-2-(3,4-dihydro-1H-isoquinoline-2-carbonyl)phenyl]-5-methylpyrazole-3-carboxamide (PubChem CID 70696318) has the molecular formula C45H45Cl3N6O6S and a molecular weight of 904.32 g/mol. Its IUPAC name is N,N-dibutyl-4-chloro-1-[4-[[1-(3,4-dichlorobenzoyl)-2,3-dihydroindol-5-yl]sulfonylcarbamoyl]-2-(3,4-dihydro-1H-isoquinoline-2-carbonyl)phenyl]-5-methylpyrazole-3-carboxamide.

Molecular Properties

Compound NameN,N-dibutyl-4-chloro-1-[4-[[1-(3,4-dichlorobenzoyl)-2,3-dihydroindol-5-yl]sulfonylcarbamoyl]-2-(3,4-dihydro-1H-isoquinoline-2-carbonyl)phenyl]-5-methylpyrazole-3-carboxamide
PubChem CID70696318
Molecular FormulaC45H45Cl3N6O6S
Molecular Weight904.32 g/mol
Exact Mass902.22
IUPAC NameN,N-dibutyl-4-chloro-1-[4-[[1-(3,4-dichlorobenzoyl)-2,3-dihydroindol-5-yl]sulfonylcarbamoyl]-2-(3,4-dihydro-1H-isoquinoline-2-carbonyl)phenyl]-5-methylpyrazole-3-carboxamide
SMILESCCCCN(CCCC)C(=O)c1nn(-c2ccc(C(=O)NS(=O)(=O)c3ccc4c(c3)CCN4C(=O)c3ccc(Cl)c(Cl)c3)cc2C(=O)N2CCc3ccccc3C2)c(C)c1Cl
InChIInChI=1S/C45H45Cl3N6O6S/c1-4-6-20-51(21-7-5-2)45(58)41-40(48)28(3)54(49-41)39-16-13-31(25-35(39)44(57)52-22-18-29-10-8-9-11-33(29)27-52)42(55)50-61(59,60)34-14-17-38-30(24-34)19-23-53(38)43(56)32-12-15-36(46)37(47)26-32/h8-17,24-26H,4-7,18-23,27H2,1-3H3,(H,50,55)
InChIKeyMMGKZUBGJDEIFL-UHFFFAOYSA-N
XLogP8.70
TPSA141.99 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500904.32
LogP ≤ 58.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze N,N-dibutyl-4-chloro-1-[4-[[1-(3,4-dichlorobenzoyl)-2,3-dihydroindol-5-yl]sulfonylcarbamoyl]-2-(3,4-dihydro-1H-isoquinoline-2-carbonyl)phenyl]-5-methylpyrazole-3-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N,N-dibutyl-4-chloro-1-[4-[[1-(3,4-dichlorobenzoyl)-2,3-dihydroindol-5-yl]sulfonylcarbamoyl]-2-(3,4-dihydro-1H-isoquinoline-2-carbonyl)phenyl]-5-methylpyrazole-3-carboxamide?
The IUPAC name of N,N-dibutyl-4-chloro-1-[4-[[1-(3,4-dichlorobenzoyl)-2,3-dihydroindol-5-yl]sulfonylcarbamoyl]-2-(3,4-dihydro-1H-isoquinoline-2-carbonyl)phenyl]-5-methylpyrazole-3-carboxamide (CID 70696318) is N,N-dibutyl-4-chloro-1-[4-[[1-(3,4-dichlorobenzoyl)-2,3-dihydroindol-5-yl]sulfonylcarbamoyl]-2-(3,4-dihydro-1H-isoquinoline-2-carbonyl)phenyl]-5-methylpyrazole-3-carboxamide.
What is the SMILES notation for N,N-dibutyl-4-chloro-1-[4-[[1-(3,4-dichlorobenzoyl)-2,3-dihydroindol-5-yl]sulfonylcarbamoyl]-2-(3,4-dihydro-1H-isoquinoline-2-carbonyl)phenyl]-5-methylpyrazole-3-carboxamide?
The canonical SMILES for N,N-dibutyl-4-chloro-1-[4-[[1-(3,4-dichlorobenzoyl)-2,3-dihydroindol-5-yl]sulfonylcarbamoyl]-2-(3,4-dihydro-1H-isoquinoline-2-carbonyl)phenyl]-5-methylpyrazole-3-carboxamide is CCCCN(CCCC)C(=O)c1nn(-c2ccc(C(=O)NS(=O)(=O)c3ccc4c(c3)CCN4C(=O)c3ccc(Cl)c(Cl)c3)cc2C(=O)N2CCc3ccccc3C2)c(C)c1Cl.
What is the InChIKey of N,N-dibutyl-4-chloro-1-[4-[[1-(3,4-dichlorobenzoyl)-2,3-dihydroindol-5-yl]sulfonylcarbamoyl]-2-(3,4-dihydro-1H-isoquinoline-2-carbonyl)phenyl]-5-methylpyrazole-3-carboxamide?
The InChIKey is MMGKZUBGJDEIFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H45Cl3N6O6S/c1-4-6-20-51(21-7-5-2)45(58)41-40(48)28(3)54(49-41)39-16-13-31(25-35(39)44(57)52-22-18-29-10-8-9-11-33(29)27-52)42(55)50-61(59,60)34-14-17-38-30(24-34)19-23-53(38)43(56)32-12-15-36(46)37(47)26-32/h8-17,24-26H,4-7,18-23,27H2,1-3H3,(H,50,55).
What are the key properties of N,N-dibutyl-4-chloro-1-[4-[[1-(3,4-dichlorobenzoyl)-2,3-dihydroindol-5-yl]sulfonylcarbamoyl]-2-(3,4-dihydro-1H-isoquinoline-2-carbonyl)phenyl]-5-methylpyrazole-3-carboxamide?
N,N-dibutyl-4-chloro-1-[4-[[1-(3,4-dichlorobenzoyl)-2,3-dihydroindol-5-yl]sulfonylcarbamoyl]-2-(3,4-dihydro-1H-isoquinoline-2-carbonyl)phenyl]-5-methylpyrazole-3-carboxamide has a molecular weight of 904.32 g/mol, XLogP of 8.70, 13 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dibutyl-4-chloro-1-[4-[[1-(3,4-dichlorobenzoyl)-2,3-dihydroindol-5-yl]sulfonylcarbamoyl]-2-(3,4-dihydro-1H-isoquinoline-2-carbonyl)phenyl]-5-methylpyrazole-3-carboxamide is sourced from PubChem (CID 70696318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).