N-[(4-tert-butylphenyl)methyl]-2-methyl-N-[2-[3-(trifluoromethoxy)phenyl]ethyl]-1H-indole-7-carboxamide

C30H31F3N2O2 — CID 91616648

IUPACN-[(4-tert-butylphenyl)methyl]-2-methyl-N-[2-[3-(trifluoromethoxy)phenyl]ethyl]-1H-indole-7-carboxamide
SMILESCc1cc2cccc(C(=O)N(CCc3cccc(OC(F)(F)F)c3)Cc3ccc(C(C)(C)C)cc3)c2[nH]1
InChIInChI=1S/C30H31F3N2O2/c1-20-17-23-8-6-10-26(27(23)34-20)28(36)35(19-22-11-13-24(14-12-22)29(2,3)4)16-15-21-7-5-9-25(18-21)37-30(31,32)33/h5-14,17-18,34H,15-16,19H2,1-4H3
InChIKeyFNCZLOBEXLJQRJ-UHFFFAOYSA-N
MW508.58 g/mol
LogP7.56
Rot. Bonds7

About N-[(4-tert-butylphenyl)methyl]-2-methyl-N-[2-[3-(trifluoromethoxy)phenyl]ethyl]-1H-indole-7-carboxamide

N-[(4-tert-butylphenyl)methyl]-2-methyl-N-[2-[3-(trifluoromethoxy)phenyl]ethyl]-1H-indole-7-carboxamide (PubChem CID 91616648) has the molecular formula C30H31F3N2O2 and a molecular weight of 508.58 g/mol. Its IUPAC name is N-[(4-tert-butylphenyl)methyl]-2-methyl-N-[2-[3-(trifluoromethoxy)phenyl]ethyl]-1H-indole-7-carboxamide.

Molecular Properties

Compound NameN-[(4-tert-butylphenyl)methyl]-2-methyl-N-[2-[3-(trifluoromethoxy)phenyl]ethyl]-1H-indole-7-carboxamide
PubChem CID91616648
Molecular FormulaC30H31F3N2O2
Molecular Weight508.58 g/mol
Exact Mass508.23
IUPAC NameN-[(4-tert-butylphenyl)methyl]-2-methyl-N-[2-[3-(trifluoromethoxy)phenyl]ethyl]-1H-indole-7-carboxamide
SMILESCc1cc2cccc(C(=O)N(CCc3cccc(OC(F)(F)F)c3)Cc3ccc(C(C)(C)C)cc3)c2[nH]1
InChIInChI=1S/C30H31F3N2O2/c1-20-17-23-8-6-10-26(27(23)34-20)28(36)35(19-22-11-13-24(14-12-22)29(2,3)4)16-15-21-7-5-9-25(18-21)37-30(31,32)33/h5-14,17-18,34H,15-16,19H2,1-4H3
InChIKeyFNCZLOBEXLJQRJ-UHFFFAOYSA-N
XLogP7.56
TPSA45.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500508.58
LogP ≤ 57.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of N-[(4-tert-butylphenyl)methyl]-2-methyl-N-[2-[3-(trifluoromethoxy)phenyl]ethyl]-1H-indole-7-carboxamide?
The IUPAC name of N-[(4-tert-butylphenyl)methyl]-2-methyl-N-[2-[3-(trifluoromethoxy)phenyl]ethyl]-1H-indole-7-carboxamide (CID 91616648) is N-[(4-tert-butylphenyl)methyl]-2-methyl-N-[2-[3-(trifluoromethoxy)phenyl]ethyl]-1H-indole-7-carboxamide.
What is the SMILES notation for N-[(4-tert-butylphenyl)methyl]-2-methyl-N-[2-[3-(trifluoromethoxy)phenyl]ethyl]-1H-indole-7-carboxamide?
The canonical SMILES for N-[(4-tert-butylphenyl)methyl]-2-methyl-N-[2-[3-(trifluoromethoxy)phenyl]ethyl]-1H-indole-7-carboxamide is Cc1cc2cccc(C(=O)N(CCc3cccc(OC(F)(F)F)c3)Cc3ccc(C(C)(C)C)cc3)c2[nH]1.
What is the InChIKey of N-[(4-tert-butylphenyl)methyl]-2-methyl-N-[2-[3-(trifluoromethoxy)phenyl]ethyl]-1H-indole-7-carboxamide?
The InChIKey is FNCZLOBEXLJQRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H31F3N2O2/c1-20-17-23-8-6-10-26(27(23)34-20)28(36)35(19-22-11-13-24(14-12-22)29(2,3)4)16-15-21-7-5-9-25(18-21)37-30(31,32)33/h5-14,17-18,34H,15-16,19H2,1-4H3.
What are the key properties of N-[(4-tert-butylphenyl)methyl]-2-methyl-N-[2-[3-(trifluoromethoxy)phenyl]ethyl]-1H-indole-7-carboxamide?
N-[(4-tert-butylphenyl)methyl]-2-methyl-N-[2-[3-(trifluoromethoxy)phenyl]ethyl]-1H-indole-7-carboxamide has a molecular weight of 508.58 g/mol, XLogP of 7.56, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-tert-butylphenyl)methyl]-2-methyl-N-[2-[3-(trifluoromethoxy)phenyl]ethyl]-1H-indole-7-carboxamide is sourced from PubChem (CID 91616648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).