N-[(4-tert-butylphenyl)methyl]-5-chloro-N-[2-(3-chloro-4-fluorophenyl)ethyl]-1H-indole-7-carboxamide

C28H27Cl2FN2O — CID 86603089

IUPACN-[(4-tert-butylphenyl)methyl]-5-chloro-N-[2-(3-chloro-4-fluorophenyl)ethyl]-1H-indole-7-carboxamide
SMILESCC(C)(C)c1ccc(CN(CCc2ccc(F)c(Cl)c2)C(=O)c2cc(Cl)cc3cc[nH]c23)cc1
InChIInChI=1S/C28H27Cl2FN2O/c1-28(2,3)21-7-4-19(5-8-21)17-33(13-11-18-6-9-25(31)24(30)14-18)27(34)23-16-22(29)15-20-10-12-32-26(20)23/h4-10,12,14-16,32H,11,13,17H2,1-3H3
InChIKeyWRDXISBIAMBYGZ-UHFFFAOYSA-N
MW497.44 g/mol
LogP7.80
Rot. Bonds6

About N-[(4-tert-butylphenyl)methyl]-5-chloro-N-[2-(3-chloro-4-fluorophenyl)ethyl]-1H-indole-7-carboxamide

N-[(4-tert-butylphenyl)methyl]-5-chloro-N-[2-(3-chloro-4-fluorophenyl)ethyl]-1H-indole-7-carboxamide (PubChem CID 86603089) has the molecular formula C28H27Cl2FN2O and a molecular weight of 497.44 g/mol. Its IUPAC name is N-[(4-tert-butylphenyl)methyl]-5-chloro-N-[2-(3-chloro-4-fluorophenyl)ethyl]-1H-indole-7-carboxamide.

Molecular Properties

Compound NameN-[(4-tert-butylphenyl)methyl]-5-chloro-N-[2-(3-chloro-4-fluorophenyl)ethyl]-1H-indole-7-carboxamide
PubChem CID86603089
Molecular FormulaC28H27Cl2FN2O
Molecular Weight497.44 g/mol
Exact Mass496.15
IUPAC NameN-[(4-tert-butylphenyl)methyl]-5-chloro-N-[2-(3-chloro-4-fluorophenyl)ethyl]-1H-indole-7-carboxamide
SMILESCC(C)(C)c1ccc(CN(CCc2ccc(F)c(Cl)c2)C(=O)c2cc(Cl)cc3cc[nH]c23)cc1
InChIInChI=1S/C28H27Cl2FN2O/c1-28(2,3)21-7-4-19(5-8-21)17-33(13-11-18-6-9-25(31)24(30)14-18)27(34)23-16-22(29)15-20-10-12-32-26(20)23/h4-10,12,14-16,32H,11,13,17H2,1-3H3
InChIKeyWRDXISBIAMBYGZ-UHFFFAOYSA-N
XLogP7.80
TPSA36.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500497.44
LogP ≤ 57.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

N-[(4-tert-butylphenyl)methyl]-N-[2-(3-chloro-4-fluorophenyl)ethyl]-1H-pyrrolo[2,3-c]pyridine-7-carboxamide
CID 24760410
N-[(4-tert-butylphenyl)methyl]-5-chloro-N-[2-(4-chloro-N-methylanilino)ethyl]-1H-indole-7-carboxamide
CID 86603119
N-[(4-tert-butylphenyl)methyl]-N-[2-(3,4-difluorophenyl)ethyl]-1H-indole-7-carboxamide
CID 86603067
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-[(2R)-2-(4-chlorophenyl)-2-hydroxyethyl]-1H-indole-7-carboxamide
CID 86603077
N-[(4-tert-butylphenyl)methyl]-3-chloro-N-[2-(3-chloro-4-fluorophenyl)ethyl]-2-fluoro-5-(trifluoromethyl)benzamide
CID 88930033
N-[(4-tert-butylphenyl)methyl]-5-chloro-N-[2-(3,4-dichlorophenyl)ethyl]-1H-pyrrolo[2,3-c]pyridine-7-carboxamide
CID 24760873
N-[(4-tert-butylphenyl)methyl]-N-[2-(4-fluorophenyl)ethyl]-1H-indole-7-carboxamide
CID 86603049
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]-4-fluoro-N-[2-[3-(trifluoromethyl)phenyl]ethyl]-1H-indole-7-carboxamide
CID 86603128
N-[(4-tert-butylphenyl)methyl]-N-[2-[2-fluoro-5-(trifluoromethyl)phenyl]ethyl]-1H-indole-7-carboxamide
CID 86603090

Frequently Asked Questions

What is the IUPAC name of N-[(4-tert-butylphenyl)methyl]-5-chloro-N-[2-(3-chloro-4-fluorophenyl)ethyl]-1H-indole-7-carboxamide?
The IUPAC name of N-[(4-tert-butylphenyl)methyl]-5-chloro-N-[2-(3-chloro-4-fluorophenyl)ethyl]-1H-indole-7-carboxamide (CID 86603089) is N-[(4-tert-butylphenyl)methyl]-5-chloro-N-[2-(3-chloro-4-fluorophenyl)ethyl]-1H-indole-7-carboxamide.
What is the SMILES notation for N-[(4-tert-butylphenyl)methyl]-5-chloro-N-[2-(3-chloro-4-fluorophenyl)ethyl]-1H-indole-7-carboxamide?
The canonical SMILES for N-[(4-tert-butylphenyl)methyl]-5-chloro-N-[2-(3-chloro-4-fluorophenyl)ethyl]-1H-indole-7-carboxamide is CC(C)(C)c1ccc(CN(CCc2ccc(F)c(Cl)c2)C(=O)c2cc(Cl)cc3cc[nH]c23)cc1.
What is the InChIKey of N-[(4-tert-butylphenyl)methyl]-5-chloro-N-[2-(3-chloro-4-fluorophenyl)ethyl]-1H-indole-7-carboxamide?
The InChIKey is WRDXISBIAMBYGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27Cl2FN2O/c1-28(2,3)21-7-4-19(5-8-21)17-33(13-11-18-6-9-25(31)24(30)14-18)27(34)23-16-22(29)15-20-10-12-32-26(20)23/h4-10,12,14-16,32H,11,13,17H2,1-3H3.
What are the key properties of N-[(4-tert-butylphenyl)methyl]-5-chloro-N-[2-(3-chloro-4-fluorophenyl)ethyl]-1H-indole-7-carboxamide?
N-[(4-tert-butylphenyl)methyl]-5-chloro-N-[2-(3-chloro-4-fluorophenyl)ethyl]-1H-indole-7-carboxamide has a molecular weight of 497.44 g/mol, XLogP of 7.80, 6 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-tert-butylphenyl)methyl]-5-chloro-N-[2-(3-chloro-4-fluorophenyl)ethyl]-1H-indole-7-carboxamide is sourced from PubChem (CID 86603089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).