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

C33H28BrN3O — CID 123289048

IUPACN-[(1R)-1-(3-bromophenyl)ethyl]-1-[[4-(2-isocyanophenyl)phenyl]methyl]-2,3-dimethylindole-5-carboxamide
SMILES[C-]#[N+]c1ccccc1-c1ccc(Cn2c(C)c(C)c3cc(C(=O)N[C@H](C)c4cccc(Br)c4)ccc32)cc1
InChIInChI=1S/C33H28BrN3O/c1-21-23(3)37(20-24-12-14-25(15-13-24)29-10-5-6-11-31(29)35-4)32-17-16-27(19-30(21)32)33(38)36-22(2)26-8-7-9-28(34)18-26/h5-19,22H,20H2,1-3H3,(H,36,38)/t22-/m1/s1
InChIKeyIWVNTJJMMBABLU-JOCHJYFZSA-N
MW562.51 g/mol
LogP8.78
Rot. Bonds6

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

N-[(1R)-1-(3-bromophenyl)ethyl]-1-[[4-(2-isocyanophenyl)phenyl]methyl]-2,3-dimethylindole-5-carboxamide (PubChem CID 123289048) has the molecular formula C33H28BrN3O and a molecular weight of 562.51 g/mol. Its IUPAC name is N-[(1R)-1-(3-bromophenyl)ethyl]-1-[[4-(2-isocyanophenyl)phenyl]methyl]-2,3-dimethylindole-5-carboxamide.

Molecular Properties

Compound NameN-[(1R)-1-(3-bromophenyl)ethyl]-1-[[4-(2-isocyanophenyl)phenyl]methyl]-2,3-dimethylindole-5-carboxamide
PubChem CID123289048
Molecular FormulaC33H28BrN3O
Molecular Weight562.51 g/mol
Exact Mass561.14
IUPAC NameN-[(1R)-1-(3-bromophenyl)ethyl]-1-[[4-(2-isocyanophenyl)phenyl]methyl]-2,3-dimethylindole-5-carboxamide
SMILES[C-]#[N+]c1ccccc1-c1ccc(Cn2c(C)c(C)c3cc(C(=O)N[C@H](C)c4cccc(Br)c4)ccc32)cc1
InChIInChI=1S/C33H28BrN3O/c1-21-23(3)37(20-24-12-14-25(15-13-24)29-10-5-6-11-31(29)35-4)32-17-16-27(19-30(21)32)33(38)36-22(2)26-8-7-9-28(34)18-26/h5-19,22H,20H2,1-3H3,(H,36,38)/t22-/m1/s1
InChIKeyIWVNTJJMMBABLU-JOCHJYFZSA-N
XLogP8.78
TPSA38.39 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500562.51
LogP ≤ 58.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-[(8-bromo-2-methyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)methyl]-N-hydroxybenzamide
CID 50898589
2-[4-[[5-[[(1R)-1-(4-bromophenyl)ethyl]carbamoyl]-2,3-dimethylindol-1-yl]methyl]phenyl]benzoic acid
CID 71074285
2-[4-[[5-[[(1S)-1-(2-bromophenyl)ethyl]carbamoyl]-2,3-dimethylindol-1-yl]methyl]phenyl]benzoic acid
CID 71074744
1-(2,4-difluorobenzyl)-2,3-dimethyl-N-(1-phenylpropyl)-1H-indole-5-carboxamide
CID 71075321
3-bromo-N,1-bis[(3-carbamimidoylphenyl)methyl]-4-methyl-1H-indole-2-carboxamide
CID 10864217
3-bromo-1-[(3-carbamimidoylphenyl)methyl]-N-[(3,5-dimethylphenyl)methyl]-1H-indole-2-carboxamide
CID 10983794
3-bromo-N,1-bis[(3-carbamimidoylphenyl)methyl]-1H-indole-2-carboxamide
CID 11827247
N-(3-bromophenyl)-4-methyl-1-oxo-2,3,4,9-tetrahydropyrido[3,4-b]indole-6-carboxamide
CID 15951863
N-(4-bromophenyl)-4-methyl-1-oxo-2,3,4,9-tetrahydropyrido[3,4-b]indole-6-carboxamide
CID 15951956
N-benzyl-1,5-dimethyl-1H-indole-2-carboxamide
CID 7329071
N-cycloheptyl-1-ethyl-2,3-dimethyl-1H-indole-5-carboxamide
CID 20940064
5-Bromo-1H-indole-2-carboxylic acid ((S)-1-dimethylcarbamoyl-2-phenyl-ethyl)-amide
CID 10764258

Frequently Asked Questions

What is the IUPAC name of N-[(1R)-1-(3-bromophenyl)ethyl]-1-[[4-(2-isocyanophenyl)phenyl]methyl]-2,3-dimethylindole-5-carboxamide?
The IUPAC name of N-[(1R)-1-(3-bromophenyl)ethyl]-1-[[4-(2-isocyanophenyl)phenyl]methyl]-2,3-dimethylindole-5-carboxamide (CID 123289048) is N-[(1R)-1-(3-bromophenyl)ethyl]-1-[[4-(2-isocyanophenyl)phenyl]methyl]-2,3-dimethylindole-5-carboxamide.
What is the SMILES notation for N-[(1R)-1-(3-bromophenyl)ethyl]-1-[[4-(2-isocyanophenyl)phenyl]methyl]-2,3-dimethylindole-5-carboxamide?
The canonical SMILES for N-[(1R)-1-(3-bromophenyl)ethyl]-1-[[4-(2-isocyanophenyl)phenyl]methyl]-2,3-dimethylindole-5-carboxamide is [C-]#[N+]c1ccccc1-c1ccc(Cn2c(C)c(C)c3cc(C(=O)N[C@H](C)c4cccc(Br)c4)ccc32)cc1.
What is the InChIKey of N-[(1R)-1-(3-bromophenyl)ethyl]-1-[[4-(2-isocyanophenyl)phenyl]methyl]-2,3-dimethylindole-5-carboxamide?
The InChIKey is IWVNTJJMMBABLU-JOCHJYFZSA-N. The full InChI is InChI=1S/C33H28BrN3O/c1-21-23(3)37(20-24-12-14-25(15-13-24)29-10-5-6-11-31(29)35-4)32-17-16-27(19-30(21)32)33(38)36-22(2)26-8-7-9-28(34)18-26/h5-19,22H,20H2,1-3H3,(H,36,38)/t22-/m1/s1.
What are the key properties of N-[(1R)-1-(3-bromophenyl)ethyl]-1-[[4-(2-isocyanophenyl)phenyl]methyl]-2,3-dimethylindole-5-carboxamide?
N-[(1R)-1-(3-bromophenyl)ethyl]-1-[[4-(2-isocyanophenyl)phenyl]methyl]-2,3-dimethylindole-5-carboxamide has a molecular weight of 562.51 g/mol, XLogP of 8.78, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R)-1-(3-bromophenyl)ethyl]-1-[[4-(2-isocyanophenyl)phenyl]methyl]-2,3-dimethylindole-5-carboxamide is sourced from PubChem (CID 123289048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).