N-[2-(4-chloro-3-fluorophenyl)ethyl]-1-[(4-methylphenyl)methyl]indole-3-carboxamide

C25H22ClFN2O — CID 166984638

IUPACN-[2-(4-chloro-3-fluorophenyl)ethyl]-1-[(4-methylphenyl)methyl]indole-3-carboxamide
SMILESCc1ccc(Cn2cc(C(=O)NCCc3ccc(Cl)c(F)c3)c3ccccc32)cc1
InChIInChI=1S/C25H22ClFN2O/c1-17-6-8-19(9-7-17)15-29-16-21(20-4-2-3-5-24(20)29)25(30)28-13-12-18-10-11-22(26)23(27)14-18/h2-11,14,16H,12-13,15H2,1H3,(H,28,30)
InChIKeyMRZSMVYASUQFSW-UHFFFAOYSA-N
MW420.92 g/mol
LogP5.76
Rot. Bonds6

About N-[2-(4-chloro-3-fluorophenyl)ethyl]-1-[(4-methylphenyl)methyl]indole-3-carboxamide

N-[2-(4-chloro-3-fluorophenyl)ethyl]-1-[(4-methylphenyl)methyl]indole-3-carboxamide (PubChem CID 166984638) has the molecular formula C25H22ClFN2O and a molecular weight of 420.92 g/mol. Its IUPAC name is N-[2-(4-chloro-3-fluorophenyl)ethyl]-1-[(4-methylphenyl)methyl]indole-3-carboxamide.

Molecular Properties

Compound NameN-[2-(4-chloro-3-fluorophenyl)ethyl]-1-[(4-methylphenyl)methyl]indole-3-carboxamide
PubChem CID166984638
Molecular FormulaC25H22ClFN2O
Molecular Weight420.92 g/mol
Exact Mass420.14
IUPAC NameN-[2-(4-chloro-3-fluorophenyl)ethyl]-1-[(4-methylphenyl)methyl]indole-3-carboxamide
SMILESCc1ccc(Cn2cc(C(=O)NCCc3ccc(Cl)c(F)c3)c3ccccc32)cc1
InChIInChI=1S/C25H22ClFN2O/c1-17-6-8-19(9-7-17)15-29-16-21(20-4-2-3-5-24(20)29)25(30)28-13-12-18-10-11-22(26)23(27)14-18/h2-11,14,16H,12-13,15H2,1H3,(H,28,30)
InChIKeyMRZSMVYASUQFSW-UHFFFAOYSA-N
XLogP5.76
TPSA34.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500420.92
LogP ≤ 55.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-[(4-chlorophenyl)methyl]-N-[2-(3-methoxyphenyl)ethyl]indole-3-carboxamide
CID 166984969
1-[(4-chlorophenyl)methyl]-N-[2-[3-(trifluoromethyl)phenyl]ethyl]indole-3-carboxamide
CID 166984640
1-[[4-(hydroxycarbamoyl)phenyl]methyl]-N-(2-phenylethyl)indole-3-carboxamide
CID 174999219
1-benzyl-N-propylindole-3-carboxamide
CID 24654500
1-[(4-methylphenyl)methyl]-N-(1-methylpiperidin-4-yl)indole-3-carboxamide
CID 177344342
1-benzyl-N-(2-pyridin-2-ylethyl)indole-3-carboxamide
CID 31941346
4-[1-[(4-methylphenyl)methyl]indol-3-yl]-2,4-dioxobutanoic acid
CID 73292047
3-[1-[(4-methylphenyl)methyl]indol-3-yl]-N-(2-phenylethyl)propanamide
CID 4247196
N-[2-(2-fluorophenyl)ethyl]-1-methylindole-3-carboxamide
CID 40718604
1-benzyl-N-prop-2-ynylindole-3-carboxamide
CID 32985636
1-benzyl-N-[2-(4-methylpiperazin-1-yl)ethyl]indole-3-carboxamide
CID 10547563
N-[2-(3,4-dimethoxyphenyl)ethyl]-1-methylindole-3-carboxamide
CID 9270076

Frequently Asked Questions

What is the IUPAC name of N-[2-(4-chloro-3-fluorophenyl)ethyl]-1-[(4-methylphenyl)methyl]indole-3-carboxamide?
The IUPAC name of N-[2-(4-chloro-3-fluorophenyl)ethyl]-1-[(4-methylphenyl)methyl]indole-3-carboxamide (CID 166984638) is N-[2-(4-chloro-3-fluorophenyl)ethyl]-1-[(4-methylphenyl)methyl]indole-3-carboxamide.
What is the SMILES notation for N-[2-(4-chloro-3-fluorophenyl)ethyl]-1-[(4-methylphenyl)methyl]indole-3-carboxamide?
The canonical SMILES for N-[2-(4-chloro-3-fluorophenyl)ethyl]-1-[(4-methylphenyl)methyl]indole-3-carboxamide is Cc1ccc(Cn2cc(C(=O)NCCc3ccc(Cl)c(F)c3)c3ccccc32)cc1.
What is the InChIKey of N-[2-(4-chloro-3-fluorophenyl)ethyl]-1-[(4-methylphenyl)methyl]indole-3-carboxamide?
The InChIKey is MRZSMVYASUQFSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22ClFN2O/c1-17-6-8-19(9-7-17)15-29-16-21(20-4-2-3-5-24(20)29)25(30)28-13-12-18-10-11-22(26)23(27)14-18/h2-11,14,16H,12-13,15H2,1H3,(H,28,30).
What are the key properties of N-[2-(4-chloro-3-fluorophenyl)ethyl]-1-[(4-methylphenyl)methyl]indole-3-carboxamide?
N-[2-(4-chloro-3-fluorophenyl)ethyl]-1-[(4-methylphenyl)methyl]indole-3-carboxamide has a molecular weight of 420.92 g/mol, XLogP of 5.76, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4-chloro-3-fluorophenyl)ethyl]-1-[(4-methylphenyl)methyl]indole-3-carboxamide is sourced from PubChem (CID 166984638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).