5-chloro-N-[2-(3,4-dichlorophenyl)ethyl]-N-[(5,5-dimethyl-6,7-dihydro-4H-1-benzothiophen-2-yl)methyl]-6-fluoro-1H-indole-7-carboxamide

C28H26Cl3FN2OS — CID 67017776

IUPAC5-chloro-N-[2-(3,4-dichlorophenyl)ethyl]-N-[(5,5-dimethyl-6,7-dihydro-4H-1-benzothiophen-2-yl)methyl]-6-fluoro-1H-indole-7-carboxamide
SMILESCC1(C)CCc2sc(CN(CCc3ccc(Cl)c(Cl)c3)C(=O)c3c(F)c(Cl)cc4cc[nH]c34)cc2C1
InChIInChI=1S/C28H26Cl3FN2OS/c1-28(2)8-5-23-18(14-28)12-19(36-23)15-34(10-7-16-3-4-20(29)21(30)11-16)27(35)24-25(32)22(31)13-17-6-9-33-26(17)24/h3-4,6,9,11-13,33H,5,7-8,10,14-15H2,1-2H3
InChIKeyHESVTUDCCRWUIX-UHFFFAOYSA-N
MW563.95 g/mol
LogP8.73
Rot. Bonds6

About 5-chloro-N-[2-(3,4-dichlorophenyl)ethyl]-N-[(5,5-dimethyl-6,7-dihydro-4H-1-benzothiophen-2-yl)methyl]-6-fluoro-1H-indole-7-carboxamide

5-chloro-N-[2-(3,4-dichlorophenyl)ethyl]-N-[(5,5-dimethyl-6,7-dihydro-4H-1-benzothiophen-2-yl)methyl]-6-fluoro-1H-indole-7-carboxamide (PubChem CID 67017776) has the molecular formula C28H26Cl3FN2OS and a molecular weight of 563.95 g/mol. Its IUPAC name is 5-chloro-N-[2-(3,4-dichlorophenyl)ethyl]-N-[(5,5-dimethyl-6,7-dihydro-4H-1-benzothiophen-2-yl)methyl]-6-fluoro-1H-indole-7-carboxamide.

Molecular Properties

Compound Name5-chloro-N-[2-(3,4-dichlorophenyl)ethyl]-N-[(5,5-dimethyl-6,7-dihydro-4H-1-benzothiophen-2-yl)methyl]-6-fluoro-1H-indole-7-carboxamide
PubChem CID67017776
Molecular FormulaC28H26Cl3FN2OS
Molecular Weight563.95 g/mol
Exact Mass562.08
IUPAC Name5-chloro-N-[2-(3,4-dichlorophenyl)ethyl]-N-[(5,5-dimethyl-6,7-dihydro-4H-1-benzothiophen-2-yl)methyl]-6-fluoro-1H-indole-7-carboxamide
SMILESCC1(C)CCc2sc(CN(CCc3ccc(Cl)c(Cl)c3)C(=O)c3c(F)c(Cl)cc4cc[nH]c34)cc2C1
InChIInChI=1S/C28H26Cl3FN2OS/c1-28(2)8-5-23-18(14-28)12-19(36-23)15-34(10-7-16-3-4-20(29)21(30)11-16)27(35)24-25(32)22(31)13-17-6-9-33-26(17)24/h3-4,6,9,11-13,33H,5,7-8,10,14-15H2,1-2H3
InChIKeyHESVTUDCCRWUIX-UHFFFAOYSA-N
XLogP8.73
TPSA36.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500563.95
LogP ≤ 58.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

5-chloro-N-[2-(3,4-dichlorophenyl)ethyl]-6-fluoro-N-[(4-trimethylsilylphenyl)methyl]-1H-indole-7-carboxamide
CID 24779978
N-[(4-tert-butylphenyl)methyl]-5-chloro-N-[2-[4-chloro-3-(trifluoromethyl)phenyl]ethyl]-6-fluoro-1H-indole-7-carboxamide
CID 11512471
5-chloro-N-[2-(3,4-dichlorophenyl)ethyl]-N-[(2,2-difluoro-1,3-benzodioxol-5-yl)methyl]-1H-indole-7-carboxamide
CID 86603045
N-[(4-tert-butylphenyl)methyl]-5-chloro-N-[2-(3,4-dichlorophenyl)ethyl]-1H-pyrrolo[2,3-c]pyridine-7-carboxamide
CID 24760873
5-chloro-N-[[3-chloro-4-(2-methoxypropan-2-yl)phenyl]methyl]-N-[2-(3,4-dichlorophenyl)ethyl]-1H-indole-7-carboxamide
CID 90766772
N-[(4-tert-butylphenyl)methyl]-5-chloro-N-[2-(3-chloro-4-fluorophenyl)ethyl]-1H-indole-7-carboxamide
CID 86603089
N-[(4-tert-butylphenyl)methyl]-N-[2-(3-chloro-4-fluorophenyl)ethyl]-1H-pyrrolo[2,3-c]pyridine-7-carboxamide
CID 24760410
N-[(6,6-dimethyl-5,7-dihydro-4H-1-benzothiophen-2-yl)methyl]-2-(4-fluorophenyl)acetamide
CID 68550463
5-chloro-N-[[4-(1-methoxycyclobutyl)phenyl]methyl]-N-[2-[3-(trifluoromethyl)phenyl]ethyl]-1H-indole-7-carboxamide
CID 90913958
3-chloro-2-fluoro-5-(trifluoromethyl)-N-[2-[3-(trifluoromethyl)phenyl]ethyl]-N-[(4-trimethylsilylphenyl)methyl]benzamide
CID 88930016
N-[(4-tert-butylphenyl)methyl]-N-[2-(3,4-dichlorophenyl)ethyl]-2-fluoropyridine-3-carboxamide
CID 24738252
N-[(4-tert-butylphenyl)methyl]-5-methyl-N-[2-[3-(trifluoromethoxy)phenyl]ethyl]-1H-indole-7-carboxamide
CID 91010489

Frequently Asked Questions

What is the IUPAC name of 5-chloro-N-[2-(3,4-dichlorophenyl)ethyl]-N-[(5,5-dimethyl-6,7-dihydro-4H-1-benzothiophen-2-yl)methyl]-6-fluoro-1H-indole-7-carboxamide?
The IUPAC name of 5-chloro-N-[2-(3,4-dichlorophenyl)ethyl]-N-[(5,5-dimethyl-6,7-dihydro-4H-1-benzothiophen-2-yl)methyl]-6-fluoro-1H-indole-7-carboxamide (CID 67017776) is 5-chloro-N-[2-(3,4-dichlorophenyl)ethyl]-N-[(5,5-dimethyl-6,7-dihydro-4H-1-benzothiophen-2-yl)methyl]-6-fluoro-1H-indole-7-carboxamide.
What is the SMILES notation for 5-chloro-N-[2-(3,4-dichlorophenyl)ethyl]-N-[(5,5-dimethyl-6,7-dihydro-4H-1-benzothiophen-2-yl)methyl]-6-fluoro-1H-indole-7-carboxamide?
The canonical SMILES for 5-chloro-N-[2-(3,4-dichlorophenyl)ethyl]-N-[(5,5-dimethyl-6,7-dihydro-4H-1-benzothiophen-2-yl)methyl]-6-fluoro-1H-indole-7-carboxamide is CC1(C)CCc2sc(CN(CCc3ccc(Cl)c(Cl)c3)C(=O)c3c(F)c(Cl)cc4cc[nH]c34)cc2C1.
What is the InChIKey of 5-chloro-N-[2-(3,4-dichlorophenyl)ethyl]-N-[(5,5-dimethyl-6,7-dihydro-4H-1-benzothiophen-2-yl)methyl]-6-fluoro-1H-indole-7-carboxamide?
The InChIKey is HESVTUDCCRWUIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26Cl3FN2OS/c1-28(2)8-5-23-18(14-28)12-19(36-23)15-34(10-7-16-3-4-20(29)21(30)11-16)27(35)24-25(32)22(31)13-17-6-9-33-26(17)24/h3-4,6,9,11-13,33H,5,7-8,10,14-15H2,1-2H3.
What are the key properties of 5-chloro-N-[2-(3,4-dichlorophenyl)ethyl]-N-[(5,5-dimethyl-6,7-dihydro-4H-1-benzothiophen-2-yl)methyl]-6-fluoro-1H-indole-7-carboxamide?
5-chloro-N-[2-(3,4-dichlorophenyl)ethyl]-N-[(5,5-dimethyl-6,7-dihydro-4H-1-benzothiophen-2-yl)methyl]-6-fluoro-1H-indole-7-carboxamide has a molecular weight of 563.95 g/mol, XLogP of 8.73, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-N-[2-(3,4-dichlorophenyl)ethyl]-N-[(5,5-dimethyl-6,7-dihydro-4H-1-benzothiophen-2-yl)methyl]-6-fluoro-1H-indole-7-carboxamide is sourced from PubChem (CID 67017776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).