1-(3,4-dichlorophenyl)sulfonyl-N-[[4-[1-(dimethylamino)-3-phenylpropyl]cyclohexyl]methyl]-2,3-dihydroindole-2-carboxamide

C33H39Cl2N3O3S — CID 25106887

IUPAC1-(3,4-dichlorophenyl)sulfonyl-N-[[4-[1-(dimethylamino)-3-phenylpropyl]cyclohexyl]methyl]-2,3-dihydroindole-2-carboxamide
SMILESCN(C)C(CCc1ccccc1)C1CCC(CNC(=O)C2Cc3ccccc3N2S(=O)(=O)c2ccc(Cl)c(Cl)c2)CC1
InChIInChI=1S/C33H39Cl2N3O3S/c1-37(2)30(19-14-23-8-4-3-5-9-23)25-15-12-24(13-16-25)22-36-33(39)32-20-26-10-6-7-11-31(26)38(32)42(40,41)27-17-18-28(34)29(35)21-27/h3-11,17-18,21,24-25,30,32H,12-16,19-20,22H2,1-2H3,(H,36,39)
InChIKeyZUQSOXSOBQAGSG-UHFFFAOYSA-N
MW628.67 g/mol
LogP6.60
Rot. Bonds10

About 1-(3,4-dichlorophenyl)sulfonyl-N-[[4-[1-(dimethylamino)-3-phenylpropyl]cyclohexyl]methyl]-2,3-dihydroindole-2-carboxamide

1-(3,4-dichlorophenyl)sulfonyl-N-[[4-[1-(dimethylamino)-3-phenylpropyl]cyclohexyl]methyl]-2,3-dihydroindole-2-carboxamide (PubChem CID 25106887) has the molecular formula C33H39Cl2N3O3S and a molecular weight of 628.67 g/mol. Its IUPAC name is 1-(3,4-dichlorophenyl)sulfonyl-N-[[4-[1-(dimethylamino)-3-phenylpropyl]cyclohexyl]methyl]-2,3-dihydroindole-2-carboxamide.

Molecular Properties

Compound Name1-(3,4-dichlorophenyl)sulfonyl-N-[[4-[1-(dimethylamino)-3-phenylpropyl]cyclohexyl]methyl]-2,3-dihydroindole-2-carboxamide
PubChem CID25106887
Molecular FormulaC33H39Cl2N3O3S
Molecular Weight628.67 g/mol
Exact Mass627.21
IUPAC Name1-(3,4-dichlorophenyl)sulfonyl-N-[[4-[1-(dimethylamino)-3-phenylpropyl]cyclohexyl]methyl]-2,3-dihydroindole-2-carboxamide
SMILESCN(C)C(CCc1ccccc1)C1CCC(CNC(=O)C2Cc3ccccc3N2S(=O)(=O)c2ccc(Cl)c(Cl)c2)CC1
InChIInChI=1S/C33H39Cl2N3O3S/c1-37(2)30(19-14-23-8-4-3-5-9-23)25-15-12-24(13-16-25)22-36-33(39)32-20-26-10-6-7-11-31(26)38(32)42(40,41)27-17-18-28(34)29(35)21-27/h3-11,17-18,21,24-25,30,32H,12-16,19-20,22H2,1-2H3,(H,36,39)
InChIKeyZUQSOXSOBQAGSG-UHFFFAOYSA-N
XLogP6.60
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500628.67
LogP ≤ 56.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 1-(3,4-dichlorophenyl)sulfonyl-2,3-dihydroindole-2-carboxylate
CID 66755963
2-[1-(3,4-dimethoxyphenyl)sulfonylpyrrolidin-3-yl]oxy-N-[[4-[1-(dimethylamino)-3-phenylpropyl]cyclohexyl]methyl]acetamide
CID 66702766
(2S)-1-(4-tert-butylphenyl)sulfonyl-N-[2-(4-chlorophenyl)ethyl]-2,3-dihydroindole-2-carboxamide
CID 66846545
(2R)-1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-N-ethyl-2,3-dihydroindole-2-carboxamide
CID 41429174
(2S)-N-[2-(4-tert-butylphenyl)ethyl]-1-(4-tert-butylphenyl)sulfonyl-2,3-dihydroindole-2-carboxamide
CID 66846126
N-[[4-[1-(dimethylamino)-3-phenylpropyl]cyclohexyl]methyl]-2-[2-[methyl-[4-(trifluoromethoxy)phenyl]sulfonylamino]ethoxy]acetamide
CID 66703044
(2S)-1-(4-tert-butylphenyl)sulfonyl-N-[(3-hydroxyphenyl)methyl]-2,3-dihydroindole-2-carboxamide
CID 66846804
2-[4-[2-[[(2S)-1-[4-(2-chloro-5-methylphenyl)phenyl]sulfonyl-2,3-dihydroindole-2-carbonyl]amino]ethoxy]phenyl]acetic acid
CID 69212217
2-[(3,4-dichlorophenyl)sulfonyl-methylamino]-N-[[4-[dimethylamino(phenyl)methyl]cyclohexyl]methyl]benzamide
CID 25107250
N,N-dimethyl-1-[4-(nitrosomethyl)cyclohexyl]-3-phenylpropan-1-amine
CID 91480499
(2S)-1-(4-methoxy-3-methylphenyl)sulfonyl-N-methyl-2,3-dihydroindole-2-carboxamide
CID 41429154
2-[[1-(3,4-dichlorophenyl)sulfonyl-2,3-dihydroindol-2-yl]methoxy]-N-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]acetamide
CID 24945332

Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dichlorophenyl)sulfonyl-N-[[4-[1-(dimethylamino)-3-phenylpropyl]cyclohexyl]methyl]-2,3-dihydroindole-2-carboxamide?
The IUPAC name of 1-(3,4-dichlorophenyl)sulfonyl-N-[[4-[1-(dimethylamino)-3-phenylpropyl]cyclohexyl]methyl]-2,3-dihydroindole-2-carboxamide (CID 25106887) is 1-(3,4-dichlorophenyl)sulfonyl-N-[[4-[1-(dimethylamino)-3-phenylpropyl]cyclohexyl]methyl]-2,3-dihydroindole-2-carboxamide.
What is the SMILES notation for 1-(3,4-dichlorophenyl)sulfonyl-N-[[4-[1-(dimethylamino)-3-phenylpropyl]cyclohexyl]methyl]-2,3-dihydroindole-2-carboxamide?
The canonical SMILES for 1-(3,4-dichlorophenyl)sulfonyl-N-[[4-[1-(dimethylamino)-3-phenylpropyl]cyclohexyl]methyl]-2,3-dihydroindole-2-carboxamide is CN(C)C(CCc1ccccc1)C1CCC(CNC(=O)C2Cc3ccccc3N2S(=O)(=O)c2ccc(Cl)c(Cl)c2)CC1.
What is the InChIKey of 1-(3,4-dichlorophenyl)sulfonyl-N-[[4-[1-(dimethylamino)-3-phenylpropyl]cyclohexyl]methyl]-2,3-dihydroindole-2-carboxamide?
The InChIKey is ZUQSOXSOBQAGSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H39Cl2N3O3S/c1-37(2)30(19-14-23-8-4-3-5-9-23)25-15-12-24(13-16-25)22-36-33(39)32-20-26-10-6-7-11-31(26)38(32)42(40,41)27-17-18-28(34)29(35)21-27/h3-11,17-18,21,24-25,30,32H,12-16,19-20,22H2,1-2H3,(H,36,39).
What are the key properties of 1-(3,4-dichlorophenyl)sulfonyl-N-[[4-[1-(dimethylamino)-3-phenylpropyl]cyclohexyl]methyl]-2,3-dihydroindole-2-carboxamide?
1-(3,4-dichlorophenyl)sulfonyl-N-[[4-[1-(dimethylamino)-3-phenylpropyl]cyclohexyl]methyl]-2,3-dihydroindole-2-carboxamide has a molecular weight of 628.67 g/mol, XLogP of 6.60, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-dichlorophenyl)sulfonyl-N-[[4-[1-(dimethylamino)-3-phenylpropyl]cyclohexyl]methyl]-2,3-dihydroindole-2-carboxamide is sourced from PubChem (CID 25106887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).