methyl 2-bromo-3-phenyl-1-[4-[(4-propan-2-ylbenzoyl)amino]butyl]indole-6-carboxylate

C30H31BrN2O3 — CID 69005200

IUPACmethyl 2-bromo-3-phenyl-1-[4-[(4-propan-2-ylbenzoyl)amino]butyl]indole-6-carboxylate
SMILESCOC(=O)c1ccc2c(-c3ccccc3)c(Br)n(CCCCNC(=O)c3ccc(C(C)C)cc3)c2c1
InChIInChI=1S/C30H31BrN2O3/c1-20(2)21-11-13-23(14-12-21)29(34)32-17-7-8-18-33-26-19-24(30(35)36-3)15-16-25(26)27(28(33)31)22-9-5-4-6-10-22/h4-6,9-16,19-20H,7-8,17-18H2,1-3H3,(H,32,34)
InChIKeyQJLJPJWRKYOYHI-UHFFFAOYSA-N
MW547.49 g/mol
LogP7.19
Rot. Bonds9

About methyl 2-bromo-3-phenyl-1-[4-[(4-propan-2-ylbenzoyl)amino]butyl]indole-6-carboxylate

methyl 2-bromo-3-phenyl-1-[4-[(4-propan-2-ylbenzoyl)amino]butyl]indole-6-carboxylate (PubChem CID 69005200) has the molecular formula C30H31BrN2O3 and a molecular weight of 547.49 g/mol. Its IUPAC name is methyl 2-bromo-3-phenyl-1-[4-[(4-propan-2-ylbenzoyl)amino]butyl]indole-6-carboxylate.

Molecular Properties

Compound Namemethyl 2-bromo-3-phenyl-1-[4-[(4-propan-2-ylbenzoyl)amino]butyl]indole-6-carboxylate
PubChem CID69005200
Molecular FormulaC30H31BrN2O3
Molecular Weight547.49 g/mol
Exact Mass546.15
IUPAC Namemethyl 2-bromo-3-phenyl-1-[4-[(4-propan-2-ylbenzoyl)amino]butyl]indole-6-carboxylate
SMILESCOC(=O)c1ccc2c(-c3ccccc3)c(Br)n(CCCCNC(=O)c3ccc(C(C)C)cc3)c2c1
InChIInChI=1S/C30H31BrN2O3/c1-20(2)21-11-13-23(14-12-21)29(34)32-17-7-8-18-33-26-19-24(30(35)36-3)15-16-25(26)27(28(33)31)22-9-5-4-6-10-22/h4-6,9-16,19-20H,7-8,17-18H2,1-3H3,(H,32,34)
InChIKeyQJLJPJWRKYOYHI-UHFFFAOYSA-N
XLogP7.19
TPSA60.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500547.49
LogP ≤ 57.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

3-Cyclohexyl-1-dimethylcarbamoylmethyl-2-p-tolyl-1H-indole-6-carboxylic acid
CID 5275449
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
3-Cyclohexyl-1-methyl-2-phenyl-indole-6-carboxylic acid
CID 514257
methyl 4-[[3-(1H-indol-3-yl)propanoylamino]methyl]benzoate
CID 2468757
3-Cyclohexyl-1-dimethylcarbamoylmethyl-2-phenyl-1H-indole-6-carboxylic acid
CID 5275444
3-Cyclohexyl-1-[(cyclopropylmethyl-carbamoyl)-methyl]-2-phenyl-1H-indole-6-carboxylic acid
CID 6480886
15-cyclohexyl-6-[2-(dimethylamino)ethyl]-7-oxo-6,7,8,9-tetrahydro-5H-indolo[2,1-a][2,6]benzodiazonine-12-carboxylic acid
CID 11540112
20-Cyclohexyl-8,13-diazatetracyclo[11.7.0.02,7.014,19]icosa-1(20),2,4,6,14(19),15,17-heptaene-16-carboxylic acid
CID 11596221
(S)-4'-((5-(1-(4-bromophenyl)ethylcarbamoyl)-2,3-dimethyl-1H-indol-1-yl)methyl)biphenyl-2-carboxylic acid
CID 53239853
2-[4-[[5-[(4-Bromophenyl)methylcarbamoyl]-2,3-dimethylindol-1-yl]methyl]phenyl]benzoic acid
CID 71074647
2-[4-[[5-[[(1R)-1-(3-bromophenyl)ethyl]carbamoyl]-2,3-dimethylindol-1-yl]methyl]phenyl]benzoic acid
CID 52940479

Frequently Asked Questions

What is the IUPAC name of methyl 2-bromo-3-phenyl-1-[4-[(4-propan-2-ylbenzoyl)amino]butyl]indole-6-carboxylate?
The IUPAC name of methyl 2-bromo-3-phenyl-1-[4-[(4-propan-2-ylbenzoyl)amino]butyl]indole-6-carboxylate (CID 69005200) is methyl 2-bromo-3-phenyl-1-[4-[(4-propan-2-ylbenzoyl)amino]butyl]indole-6-carboxylate.
What is the SMILES notation for methyl 2-bromo-3-phenyl-1-[4-[(4-propan-2-ylbenzoyl)amino]butyl]indole-6-carboxylate?
The canonical SMILES for methyl 2-bromo-3-phenyl-1-[4-[(4-propan-2-ylbenzoyl)amino]butyl]indole-6-carboxylate is COC(=O)c1ccc2c(-c3ccccc3)c(Br)n(CCCCNC(=O)c3ccc(C(C)C)cc3)c2c1.
What is the InChIKey of methyl 2-bromo-3-phenyl-1-[4-[(4-propan-2-ylbenzoyl)amino]butyl]indole-6-carboxylate?
The InChIKey is QJLJPJWRKYOYHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H31BrN2O3/c1-20(2)21-11-13-23(14-12-21)29(34)32-17-7-8-18-33-26-19-24(30(35)36-3)15-16-25(26)27(28(33)31)22-9-5-4-6-10-22/h4-6,9-16,19-20H,7-8,17-18H2,1-3H3,(H,32,34).
What are the key properties of methyl 2-bromo-3-phenyl-1-[4-[(4-propan-2-ylbenzoyl)amino]butyl]indole-6-carboxylate?
methyl 2-bromo-3-phenyl-1-[4-[(4-propan-2-ylbenzoyl)amino]butyl]indole-6-carboxylate has a molecular weight of 547.49 g/mol, XLogP of 7.19, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-bromo-3-phenyl-1-[4-[(4-propan-2-ylbenzoyl)amino]butyl]indole-6-carboxylate is sourced from PubChem (CID 69005200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).