N-[(4-tert-butylphenyl)methyl]-5-chloro-N-[2-[4-chloro-3-(trifluoromethyl)phenyl]ethyl]-6-fluoro-1H-indole-7-carboxamide

C29H26Cl2F4N2O — CID 11512471

IUPACN-[(4-tert-butylphenyl)methyl]-5-chloro-N-[2-[4-chloro-3-(trifluoromethyl)phenyl]ethyl]-6-fluoro-1H-indole-7-carboxamide
SMILESCC(C)(C)c1ccc(CN(CCc2ccc(Cl)c(C(F)(F)F)c2)C(=O)c2c(F)c(Cl)cc3cc[nH]c23)cc1
InChIInChI=1S/C29H26Cl2F4N2O/c1-28(2,3)20-7-4-18(5-8-20)16-37(13-11-17-6-9-22(30)21(14-17)29(33,34)35)27(38)24-25(32)23(31)15-19-10-12-36-26(19)24/h4-10,12,14-15,36H,11,13,16H2,1-3H3
InChIKeyIMMYLRUZWJYCSD-UHFFFAOYSA-N
MW565.44 g/mol
LogP8.82
Rot. Bonds6

About N-[(4-tert-butylphenyl)methyl]-5-chloro-N-[2-[4-chloro-3-(trifluoromethyl)phenyl]ethyl]-6-fluoro-1H-indole-7-carboxamide

N-[(4-tert-butylphenyl)methyl]-5-chloro-N-[2-[4-chloro-3-(trifluoromethyl)phenyl]ethyl]-6-fluoro-1H-indole-7-carboxamide (PubChem CID 11512471) has the molecular formula C29H26Cl2F4N2O and a molecular weight of 565.44 g/mol. Its IUPAC name is N-[(4-tert-butylphenyl)methyl]-5-chloro-N-[2-[4-chloro-3-(trifluoromethyl)phenyl]ethyl]-6-fluoro-1H-indole-7-carboxamide.

Molecular Properties

Compound NameN-[(4-tert-butylphenyl)methyl]-5-chloro-N-[2-[4-chloro-3-(trifluoromethyl)phenyl]ethyl]-6-fluoro-1H-indole-7-carboxamide
PubChem CID11512471
Molecular FormulaC29H26Cl2F4N2O
Molecular Weight565.44 g/mol
Exact Mass564.14
IUPAC NameN-[(4-tert-butylphenyl)methyl]-5-chloro-N-[2-[4-chloro-3-(trifluoromethyl)phenyl]ethyl]-6-fluoro-1H-indole-7-carboxamide
SMILESCC(C)(C)c1ccc(CN(CCc2ccc(Cl)c(C(F)(F)F)c2)C(=O)c2c(F)c(Cl)cc3cc[nH]c23)cc1
InChIInChI=1S/C29H26Cl2F4N2O/c1-28(2,3)20-7-4-18(5-8-20)16-37(13-11-17-6-9-22(30)21(14-17)29(33,34)35)27(38)24-25(32)23(31)15-19-10-12-36-26(19)24/h4-10,12,14-15,36H,11,13,16H2,1-3H3
InChIKeyIMMYLRUZWJYCSD-UHFFFAOYSA-N
XLogP8.82
TPSA36.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500565.44
LogP ≤ 58.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of N-[(4-tert-butylphenyl)methyl]-5-chloro-N-[2-[4-chloro-3-(trifluoromethyl)phenyl]ethyl]-6-fluoro-1H-indole-7-carboxamide?
The IUPAC name of N-[(4-tert-butylphenyl)methyl]-5-chloro-N-[2-[4-chloro-3-(trifluoromethyl)phenyl]ethyl]-6-fluoro-1H-indole-7-carboxamide (CID 11512471) is N-[(4-tert-butylphenyl)methyl]-5-chloro-N-[2-[4-chloro-3-(trifluoromethyl)phenyl]ethyl]-6-fluoro-1H-indole-7-carboxamide.
What is the SMILES notation for N-[(4-tert-butylphenyl)methyl]-5-chloro-N-[2-[4-chloro-3-(trifluoromethyl)phenyl]ethyl]-6-fluoro-1H-indole-7-carboxamide?
The canonical SMILES for N-[(4-tert-butylphenyl)methyl]-5-chloro-N-[2-[4-chloro-3-(trifluoromethyl)phenyl]ethyl]-6-fluoro-1H-indole-7-carboxamide is CC(C)(C)c1ccc(CN(CCc2ccc(Cl)c(C(F)(F)F)c2)C(=O)c2c(F)c(Cl)cc3cc[nH]c23)cc1.
What is the InChIKey of N-[(4-tert-butylphenyl)methyl]-5-chloro-N-[2-[4-chloro-3-(trifluoromethyl)phenyl]ethyl]-6-fluoro-1H-indole-7-carboxamide?
The InChIKey is IMMYLRUZWJYCSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H26Cl2F4N2O/c1-28(2,3)20-7-4-18(5-8-20)16-37(13-11-17-6-9-22(30)21(14-17)29(33,34)35)27(38)24-25(32)23(31)15-19-10-12-36-26(19)24/h4-10,12,14-15,36H,11,13,16H2,1-3H3.
What are the key properties of N-[(4-tert-butylphenyl)methyl]-5-chloro-N-[2-[4-chloro-3-(trifluoromethyl)phenyl]ethyl]-6-fluoro-1H-indole-7-carboxamide?
N-[(4-tert-butylphenyl)methyl]-5-chloro-N-[2-[4-chloro-3-(trifluoromethyl)phenyl]ethyl]-6-fluoro-1H-indole-7-carboxamide has a molecular weight of 565.44 g/mol, XLogP of 8.82, 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-[4-chloro-3-(trifluoromethyl)phenyl]ethyl]-6-fluoro-1H-indole-7-carboxamide is sourced from PubChem (CID 11512471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).