1-benzyl-N-[[4-(3-bromo-4-hydroxyphenyl)phenyl]methyl]-N-methylindole-3-carboxamide

C30H25BrN2O2 — CID 68859841

IUPAC1-benzyl-N-[[4-(3-bromo-4-hydroxyphenyl)phenyl]methyl]-N-methylindole-3-carboxamide
SMILESCN(Cc1ccc(-c2ccc(O)c(Br)c2)cc1)C(=O)c1cn(Cc2ccccc2)c2ccccc12
InChIInChI=1S/C30H25BrN2O2/c1-32(18-22-11-13-23(14-12-22)24-15-16-29(34)27(31)17-24)30(35)26-20-33(19-21-7-3-2-4-8-21)28-10-6-5-9-25(26)28/h2-17,20,34H,18-19H2,1H3
InChIKeyFCSKNGFVXREFRL-UHFFFAOYSA-N
MW525.45 g/mol
LogP7.10
Rot. Bonds6

About 1-benzyl-N-[[4-(3-bromo-4-hydroxyphenyl)phenyl]methyl]-N-methylindole-3-carboxamide

1-benzyl-N-[[4-(3-bromo-4-hydroxyphenyl)phenyl]methyl]-N-methylindole-3-carboxamide (PubChem CID 68859841) has the molecular formula C30H25BrN2O2 and a molecular weight of 525.45 g/mol. Its IUPAC name is 1-benzyl-N-[[4-(3-bromo-4-hydroxyphenyl)phenyl]methyl]-N-methylindole-3-carboxamide.

Molecular Properties

Compound Name1-benzyl-N-[[4-(3-bromo-4-hydroxyphenyl)phenyl]methyl]-N-methylindole-3-carboxamide
PubChem CID68859841
Molecular FormulaC30H25BrN2O2
Molecular Weight525.45 g/mol
Exact Mass524.11
IUPAC Name1-benzyl-N-[[4-(3-bromo-4-hydroxyphenyl)phenyl]methyl]-N-methylindole-3-carboxamide
SMILESCN(Cc1ccc(-c2ccc(O)c(Br)c2)cc1)C(=O)c1cn(Cc2ccccc2)c2ccccc12
InChIInChI=1S/C30H25BrN2O2/c1-32(18-22-11-13-23(14-12-22)24-15-16-29(34)27(31)17-24)30(35)26-20-33(19-21-7-3-2-4-8-21)28-10-6-5-9-25(26)28/h2-17,20,34H,18-19H2,1H3
InChIKeyFCSKNGFVXREFRL-UHFFFAOYSA-N
XLogP7.10
TPSA45.47 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500525.45
LogP ≤ 57.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-benzyl-N-methyl-N-phenylindole-3-carboxamide
CID 26719094
N-(2-anilino-2-oxoethyl)-1-benzyl-N-methylindole-3-carboxamide
CID 46418266
1-benzyl-N'-(2-bromobenzoyl)indole-3-carbohydrazide
CID 26718991
1-[(4-bromophenyl)methyl]indole-3-carboxamide
CID 91690104
methyl 1-[(4-bromophenyl)methyl]indole-3-carboxylate
CID 973154
1-benzyl-N-propylindole-3-carboxamide
CID 24654500
2-(dimethylamino)ethyl 1-benzylindole-3-carboxylate
CID 657635
1-benzyl-N-(pyridin-3-ylmethyl)-N-(pyridin-4-ylmethyl)indole-3-carboxamide
CID 78820157
1-benzyl-N-prop-2-ynylindole-3-carboxamide
CID 32985636
1-benzyl-N-[4-(dimethylcarbamoyl)phenyl]indole-3-carboxamide
CID 25409377
(E)-3-[1-[(4-phenylphenyl)methyl]indol-3-yl]prop-2-enoic acid
CID 18799537
4-[1-[(4-methylphenyl)methyl]indol-3-yl]-2,4-dioxobutanoic acid
CID 73292047

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-N-[[4-(3-bromo-4-hydroxyphenyl)phenyl]methyl]-N-methylindole-3-carboxamide?
The IUPAC name of 1-benzyl-N-[[4-(3-bromo-4-hydroxyphenyl)phenyl]methyl]-N-methylindole-3-carboxamide (CID 68859841) is 1-benzyl-N-[[4-(3-bromo-4-hydroxyphenyl)phenyl]methyl]-N-methylindole-3-carboxamide.
What is the SMILES notation for 1-benzyl-N-[[4-(3-bromo-4-hydroxyphenyl)phenyl]methyl]-N-methylindole-3-carboxamide?
The canonical SMILES for 1-benzyl-N-[[4-(3-bromo-4-hydroxyphenyl)phenyl]methyl]-N-methylindole-3-carboxamide is CN(Cc1ccc(-c2ccc(O)c(Br)c2)cc1)C(=O)c1cn(Cc2ccccc2)c2ccccc12.
What is the InChIKey of 1-benzyl-N-[[4-(3-bromo-4-hydroxyphenyl)phenyl]methyl]-N-methylindole-3-carboxamide?
The InChIKey is FCSKNGFVXREFRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H25BrN2O2/c1-32(18-22-11-13-23(14-12-22)24-15-16-29(34)27(31)17-24)30(35)26-20-33(19-21-7-3-2-4-8-21)28-10-6-5-9-25(26)28/h2-17,20,34H,18-19H2,1H3.
What are the key properties of 1-benzyl-N-[[4-(3-bromo-4-hydroxyphenyl)phenyl]methyl]-N-methylindole-3-carboxamide?
1-benzyl-N-[[4-(3-bromo-4-hydroxyphenyl)phenyl]methyl]-N-methylindole-3-carboxamide has a molecular weight of 525.45 g/mol, XLogP of 7.10, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-N-[[4-(3-bromo-4-hydroxyphenyl)phenyl]methyl]-N-methylindole-3-carboxamide is sourced from PubChem (CID 68859841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).