N-tert-butyl-2-[1-[(4-chlorophenyl)methyl]-2-(3,5-dimethylphenyl)indol-5-yl]-2-methylpropanamide

C31H35ClN2O — CID 25101374

IUPACN-tert-butyl-2-[1-[(4-chlorophenyl)methyl]-2-(3,5-dimethylphenyl)indol-5-yl]-2-methylpropanamide
SMILESCc1cc(C)cc(-c2cc3cc(C(C)(C)C(=O)NC(C)(C)C)ccc3n2Cc2ccc(Cl)cc2)c1
InChIInChI=1S/C31H35ClN2O/c1-20-14-21(2)16-23(15-20)28-18-24-17-25(31(6,7)29(35)33-30(3,4)5)10-13-27(24)34(28)19-22-8-11-26(32)12-9-22/h8-18H,19H2,1-7H3,(H,33,35)
InChIKeyRXCDVLIVKHGFTH-UHFFFAOYSA-N
MW487.09 g/mol
LogP7.82
Rot. Bonds5

About N-tert-butyl-2-[1-[(4-chlorophenyl)methyl]-2-(3,5-dimethylphenyl)indol-5-yl]-2-methylpropanamide

N-tert-butyl-2-[1-[(4-chlorophenyl)methyl]-2-(3,5-dimethylphenyl)indol-5-yl]-2-methylpropanamide (PubChem CID 25101374) has the molecular formula C31H35ClN2O and a molecular weight of 487.09 g/mol. Its IUPAC name is N-tert-butyl-2-[1-[(4-chlorophenyl)methyl]-2-(3,5-dimethylphenyl)indol-5-yl]-2-methylpropanamide.

Molecular Properties

Compound NameN-tert-butyl-2-[1-[(4-chlorophenyl)methyl]-2-(3,5-dimethylphenyl)indol-5-yl]-2-methylpropanamide
PubChem CID25101374
Molecular FormulaC31H35ClN2O
Molecular Weight487.09 g/mol
Exact Mass486.24
IUPAC NameN-tert-butyl-2-[1-[(4-chlorophenyl)methyl]-2-(3,5-dimethylphenyl)indol-5-yl]-2-methylpropanamide
SMILESCc1cc(C)cc(-c2cc3cc(C(C)(C)C(=O)NC(C)(C)C)ccc3n2Cc2ccc(Cl)cc2)c1
InChIInChI=1S/C31H35ClN2O/c1-20-14-21(2)16-23(15-20)28-18-24-17-25(31(6,7)29(35)33-30(3,4)5)10-13-27(24)34(28)19-22-8-11-26(32)12-9-22/h8-18H,19H2,1-7H3,(H,33,35)
InChIKeyRXCDVLIVKHGFTH-UHFFFAOYSA-N
XLogP7.82
TPSA34.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500487.09
LogP ≤ 57.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-2-[1-[(4-chlorophenyl)methyl]-2-(3,5-dimethylphenyl)indol-5-yl]-2-methylpropanamide?
The IUPAC name of N-tert-butyl-2-[1-[(4-chlorophenyl)methyl]-2-(3,5-dimethylphenyl)indol-5-yl]-2-methylpropanamide (CID 25101374) is N-tert-butyl-2-[1-[(4-chlorophenyl)methyl]-2-(3,5-dimethylphenyl)indol-5-yl]-2-methylpropanamide.
What is the SMILES notation for N-tert-butyl-2-[1-[(4-chlorophenyl)methyl]-2-(3,5-dimethylphenyl)indol-5-yl]-2-methylpropanamide?
The canonical SMILES for N-tert-butyl-2-[1-[(4-chlorophenyl)methyl]-2-(3,5-dimethylphenyl)indol-5-yl]-2-methylpropanamide is Cc1cc(C)cc(-c2cc3cc(C(C)(C)C(=O)NC(C)(C)C)ccc3n2Cc2ccc(Cl)cc2)c1.
What is the InChIKey of N-tert-butyl-2-[1-[(4-chlorophenyl)methyl]-2-(3,5-dimethylphenyl)indol-5-yl]-2-methylpropanamide?
The InChIKey is RXCDVLIVKHGFTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H35ClN2O/c1-20-14-21(2)16-23(15-20)28-18-24-17-25(31(6,7)29(35)33-30(3,4)5)10-13-27(24)34(28)19-22-8-11-26(32)12-9-22/h8-18H,19H2,1-7H3,(H,33,35).
What are the key properties of N-tert-butyl-2-[1-[(4-chlorophenyl)methyl]-2-(3,5-dimethylphenyl)indol-5-yl]-2-methylpropanamide?
N-tert-butyl-2-[1-[(4-chlorophenyl)methyl]-2-(3,5-dimethylphenyl)indol-5-yl]-2-methylpropanamide has a molecular weight of 487.09 g/mol, XLogP of 7.82, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-tert-butyl-2-[1-[(4-chlorophenyl)methyl]-2-(3,5-dimethylphenyl)indol-5-yl]-2-methylpropanamide is sourced from PubChem (CID 25101374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).