N-[(1S)-1-(4-bromophenyl)ethyl]-1-[[4-(2-methanimidoylphenyl)phenyl]methyl]-2,3-dimethylindole-5-carboxamide

C33H30BrN3O — CID 118464367

IUPACN-[(1S)-1-(4-bromophenyl)ethyl]-1-[[4-(2-methanimidoylphenyl)phenyl]methyl]-2,3-dimethylindole-5-carboxamide
SMILES[H]/N=C/c1ccccc1-c1ccc(Cn2c(C)c(C)c3cc(C(=O)N[C@@H](C)c4ccc(Br)cc4)ccc32)cc1
InChIInChI=1S/C33H30BrN3O/c1-21-23(3)37(20-24-8-10-26(11-9-24)30-7-5-4-6-28(30)19-35)32-17-14-27(18-31(21)32)33(38)36-22(2)25-12-15-29(34)16-13-25/h4-19,22,35H,20H2,1-3H3,(H,36,38)/b35-19+/t22-/m0/s1
InChIKeyBYLGZAAWCNJXJA-FKFOSBRBSA-N
MW564.53 g/mol
LogP8.22
Rot. Bonds7

About N-[(1S)-1-(4-bromophenyl)ethyl]-1-[[4-(2-methanimidoylphenyl)phenyl]methyl]-2,3-dimethylindole-5-carboxamide

N-[(1S)-1-(4-bromophenyl)ethyl]-1-[[4-(2-methanimidoylphenyl)phenyl]methyl]-2,3-dimethylindole-5-carboxamide (PubChem CID 118464367) has the molecular formula C33H30BrN3O and a molecular weight of 564.53 g/mol. Its IUPAC name is N-[(1S)-1-(4-bromophenyl)ethyl]-1-[[4-(2-methanimidoylphenyl)phenyl]methyl]-2,3-dimethylindole-5-carboxamide.

Molecular Properties

Compound NameN-[(1S)-1-(4-bromophenyl)ethyl]-1-[[4-(2-methanimidoylphenyl)phenyl]methyl]-2,3-dimethylindole-5-carboxamide
PubChem CID118464367
Molecular FormulaC33H30BrN3O
Molecular Weight564.53 g/mol
Exact Mass563.16
IUPAC NameN-[(1S)-1-(4-bromophenyl)ethyl]-1-[[4-(2-methanimidoylphenyl)phenyl]methyl]-2,3-dimethylindole-5-carboxamide
SMILES[H]/N=C/c1ccccc1-c1ccc(Cn2c(C)c(C)c3cc(C(=O)N[C@@H](C)c4ccc(Br)cc4)ccc32)cc1
InChIInChI=1S/C33H30BrN3O/c1-21-23(3)37(20-24-8-10-26(11-9-24)30-7-5-4-6-28(30)19-35)32-17-14-27(18-31(21)32)33(38)36-22(2)25-12-15-29(34)16-13-25/h4-19,22,35H,20H2,1-3H3,(H,36,38)/b35-19+/t22-/m0/s1
InChIKeyBYLGZAAWCNJXJA-FKFOSBRBSA-N
XLogP8.22
TPSA57.88 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500564.53
LogP ≤ 58.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

2-[4-[[5-[[(1S)-1-(4-bromophenyl)ethyl]carbamoyl]-2,3-dimethylindol-1-yl]methyl]phenyl]benzoic acid;2-[4-[[2,3-dimethyl-5-[[(1S)-1-(4-nitrophenyl)ethyl]carbamoyl]indol-1-yl]methyl]phenyl]benzoic acid
CID 157126623
1-[[4-(2-cyanophenyl)phenyl]methyl]-2,3-dimethyl-N-[1-(4-methylphenyl)ethyl]indole-5-carboxamide
CID 71074810
1-[[4-(2-aminophenyl)phenyl]methyl]-N-[(1S)-1-(4-methoxyphenyl)ethyl]-2,3-dimethylindole-5-carboxamide
CID 89283003
1-[[4-(2-cyanophenyl)phenyl]methyl]-2,3-dimethyl-N-[1-(4-propan-2-ylphenyl)ethyl]indole-5-carboxamide
CID 71075015
tert-butyl 2-[4-[[5-[[(1R)-1-(4-bromophenyl)ethyl]carbamoyl]-2,3-dimethylindol-1-yl]methyl]phenyl]-5-methylbenzoate
CID 126554014
2,3-dimethyl-1-[[4-(2-methylphenyl)phenyl]methyl]-N-[1-[4-(trifluoromethyl)phenyl]ethyl]indole-5-carboxamide
CID 78012061
N-[(1S)-1-(4-tert-butylphenyl)ethyl]-1-[[4-(2-cyanophenyl)phenyl]methyl]-2,3-dimethylindole-5-carboxamide
CID 71074987
2,3-dimethyl-1-[[4-(2-methylphenyl)phenyl]methyl]-N-[1-[4-(trifluoromethoxy)phenyl]ethyl]indole-5-carboxamide
CID 78012100
1-[[4-(2-cyanophenyl)phenyl]methyl]-2,3-dimethyl-N-[1-[4-(trifluoromethyl)phenyl]ethyl]indole-5-carboxamide
CID 71075155
N-[(1S)-1-(3-chlorophenyl)ethyl]-2,3-dimethyl-1-[(4-phenylphenyl)methyl]indole-5-carboxamide
CID 71099300
N-[(1S)-1-(4-bromophenyl)ethyl]-2,3-dimethyl-1-[[3-[(2S)-1-oxopropan-2-yl]oxyphenyl]methyl]indole-5-carboxamide
CID 89283451
ethyl 3-[2-[[5-[[(1S)-1-(4-bromophenyl)ethyl]carbamoyl]-2,3-dimethylindol-1-yl]methyl]phenyl]benzoate
CID 71099458

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-(4-bromophenyl)ethyl]-1-[[4-(2-methanimidoylphenyl)phenyl]methyl]-2,3-dimethylindole-5-carboxamide?
The IUPAC name of N-[(1S)-1-(4-bromophenyl)ethyl]-1-[[4-(2-methanimidoylphenyl)phenyl]methyl]-2,3-dimethylindole-5-carboxamide (CID 118464367) is N-[(1S)-1-(4-bromophenyl)ethyl]-1-[[4-(2-methanimidoylphenyl)phenyl]methyl]-2,3-dimethylindole-5-carboxamide.
What is the SMILES notation for N-[(1S)-1-(4-bromophenyl)ethyl]-1-[[4-(2-methanimidoylphenyl)phenyl]methyl]-2,3-dimethylindole-5-carboxamide?
The canonical SMILES for N-[(1S)-1-(4-bromophenyl)ethyl]-1-[[4-(2-methanimidoylphenyl)phenyl]methyl]-2,3-dimethylindole-5-carboxamide is [H]/N=C/c1ccccc1-c1ccc(Cn2c(C)c(C)c3cc(C(=O)N[C@@H](C)c4ccc(Br)cc4)ccc32)cc1.
What is the InChIKey of N-[(1S)-1-(4-bromophenyl)ethyl]-1-[[4-(2-methanimidoylphenyl)phenyl]methyl]-2,3-dimethylindole-5-carboxamide?
The InChIKey is BYLGZAAWCNJXJA-FKFOSBRBSA-N. The full InChI is InChI=1S/C33H30BrN3O/c1-21-23(3)37(20-24-8-10-26(11-9-24)30-7-5-4-6-28(30)19-35)32-17-14-27(18-31(21)32)33(38)36-22(2)25-12-15-29(34)16-13-25/h4-19,22,35H,20H2,1-3H3,(H,36,38)/b35-19+/t22-/m0/s1.
What are the key properties of N-[(1S)-1-(4-bromophenyl)ethyl]-1-[[4-(2-methanimidoylphenyl)phenyl]methyl]-2,3-dimethylindole-5-carboxamide?
N-[(1S)-1-(4-bromophenyl)ethyl]-1-[[4-(2-methanimidoylphenyl)phenyl]methyl]-2,3-dimethylindole-5-carboxamide has a molecular weight of 564.53 g/mol, XLogP of 8.22, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-1-(4-bromophenyl)ethyl]-1-[[4-(2-methanimidoylphenyl)phenyl]methyl]-2,3-dimethylindole-5-carboxamide is sourced from PubChem (CID 118464367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).