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

C45H47Cl3N6O5S — CID 66561644

IUPACN,N-dibutyl-4-chloro-1-[4-[[1-[(3,4-dichlorophenyl)methyl]-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)CCN4Cc3ccc(Cl)c(Cl)c3)cc2C(=O)N2CCc3ccccc3C2)c(C)c1Cl
InChIInChI=1S/C45H47Cl3N6O5S/c1-4-6-20-51(21-7-5-2)45(57)42-41(48)29(3)54(49-42)40-16-13-33(26-36(40)44(56)53-23-18-31-10-8-9-11-34(31)28-53)43(55)50-60(58,59)35-14-17-39-32(25-35)19-22-52(39)27-30-12-15-37(46)38(47)24-30/h8-17,24-26H,4-7,18-23,27-28H2,1-3H3,(H,50,55)
InChIKeyLSUYYAQQSRUTLE-UHFFFAOYSA-N
MW890.33 g/mol
LogP9.06
Rot. Bonds14

About N,N-dibutyl-4-chloro-1-[4-[[1-[(3,4-dichlorophenyl)methyl]-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-dichlorophenyl)methyl]-2,3-dihydroindol-5-yl]sulfonylcarbamoyl]-2-(3,4-dihydro-1H-isoquinoline-2-carbonyl)phenyl]-5-methylpyrazole-3-carboxamide (PubChem CID 66561644) has the molecular formula C45H47Cl3N6O5S and a molecular weight of 890.33 g/mol. Its IUPAC name is N,N-dibutyl-4-chloro-1-[4-[[1-[(3,4-dichlorophenyl)methyl]-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-dichlorophenyl)methyl]-2,3-dihydroindol-5-yl]sulfonylcarbamoyl]-2-(3,4-dihydro-1H-isoquinoline-2-carbonyl)phenyl]-5-methylpyrazole-3-carboxamide
PubChem CID66561644
Molecular FormulaC45H47Cl3N6O5S
Molecular Weight890.33 g/mol
Exact Mass888.24
IUPAC NameN,N-dibutyl-4-chloro-1-[4-[[1-[(3,4-dichlorophenyl)methyl]-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)CCN4Cc3ccc(Cl)c(Cl)c3)cc2C(=O)N2CCc3ccccc3C2)c(C)c1Cl
InChIInChI=1S/C45H47Cl3N6O5S/c1-4-6-20-51(21-7-5-2)45(57)42-41(48)29(3)54(49-42)40-16-13-33(26-36(40)44(56)53-23-18-31-10-8-9-11-34(31)28-53)43(55)50-60(58,59)35-14-17-39-32(25-35)19-22-52(39)27-30-12-15-37(46)38(47)24-30/h8-17,24-26H,4-7,18-23,27-28H2,1-3H3,(H,50,55)
InChIKeyLSUYYAQQSRUTLE-UHFFFAOYSA-N
XLogP9.06
TPSA124.92 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500890.33
LogP ≤ 59.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze N,N-dibutyl-4-chloro-1-[4-[[1-[(3,4-dichlorophenyl)methyl]-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-dichlorophenyl)methyl]-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-dichlorophenyl)methyl]-2,3-dihydroindol-5-yl]sulfonylcarbamoyl]-2-(3,4-dihydro-1H-isoquinoline-2-carbonyl)phenyl]-5-methylpyrazole-3-carboxamide (CID 66561644) is N,N-dibutyl-4-chloro-1-[4-[[1-[(3,4-dichlorophenyl)methyl]-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-dichlorophenyl)methyl]-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-dichlorophenyl)methyl]-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)CCN4Cc3ccc(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-dichlorophenyl)methyl]-2,3-dihydroindol-5-yl]sulfonylcarbamoyl]-2-(3,4-dihydro-1H-isoquinoline-2-carbonyl)phenyl]-5-methylpyrazole-3-carboxamide?
The InChIKey is LSUYYAQQSRUTLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H47Cl3N6O5S/c1-4-6-20-51(21-7-5-2)45(57)42-41(48)29(3)54(49-42)40-16-13-33(26-36(40)44(56)53-23-18-31-10-8-9-11-34(31)28-53)43(55)50-60(58,59)35-14-17-39-32(25-35)19-22-52(39)27-30-12-15-37(46)38(47)24-30/h8-17,24-26H,4-7,18-23,27-28H2,1-3H3,(H,50,55).
What are the key properties of N,N-dibutyl-4-chloro-1-[4-[[1-[(3,4-dichlorophenyl)methyl]-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-dichlorophenyl)methyl]-2,3-dihydroindol-5-yl]sulfonylcarbamoyl]-2-(3,4-dihydro-1H-isoquinoline-2-carbonyl)phenyl]-5-methylpyrazole-3-carboxamide has a molecular weight of 890.33 g/mol, XLogP of 9.06, 14 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-dichlorophenyl)methyl]-2,3-dihydroindol-5-yl]sulfonylcarbamoyl]-2-(3,4-dihydro-1H-isoquinoline-2-carbonyl)phenyl]-5-methylpyrazole-3-carboxamide is sourced from PubChem (CID 66561644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).