tert-butyl 2-[4-[[5-[[(1R)-1-(4-bromophenyl)ethyl]carbamoyl]-2,3-dimethylindol-1-yl]methyl]phenyl]-5-methylbenzoate

C38H39BrN2O3 — CID 126554014

IUPACtert-butyl 2-[4-[[5-[[(1R)-1-(4-bromophenyl)ethyl]carbamoyl]-2,3-dimethylindol-1-yl]methyl]phenyl]-5-methylbenzoate
SMILESCc1ccc(-c2ccc(Cn3c(C)c(C)c4cc(C(=O)N[C@H](C)c5ccc(Br)cc5)ccc43)cc2)c(C(=O)OC(C)(C)C)c1
InChIInChI=1S/C38H39BrN2O3/c1-23-8-18-32(34(20-23)37(43)44-38(5,6)7)29-11-9-27(10-12-29)22-41-26(4)24(2)33-21-30(15-19-35(33)41)36(42)40-25(3)28-13-16-31(39)17-14-28/h8-21,25H,22H2,1-7H3,(H,40,42)/t25-/m1/s1
InChIKeyVIZUYWDSVGEZBY-RUZDIDTESA-N
MW651.65 g/mol
LogP9.49
Rot. Bonds7

About tert-butyl 2-[4-[[5-[[(1R)-1-(4-bromophenyl)ethyl]carbamoyl]-2,3-dimethylindol-1-yl]methyl]phenyl]-5-methylbenzoate

tert-butyl 2-[4-[[5-[[(1R)-1-(4-bromophenyl)ethyl]carbamoyl]-2,3-dimethylindol-1-yl]methyl]phenyl]-5-methylbenzoate (PubChem CID 126554014) has the molecular formula C38H39BrN2O3 and a molecular weight of 651.65 g/mol. Its IUPAC name is tert-butyl 2-[4-[[5-[[(1R)-1-(4-bromophenyl)ethyl]carbamoyl]-2,3-dimethylindol-1-yl]methyl]phenyl]-5-methylbenzoate.

Molecular Properties

Compound Nametert-butyl 2-[4-[[5-[[(1R)-1-(4-bromophenyl)ethyl]carbamoyl]-2,3-dimethylindol-1-yl]methyl]phenyl]-5-methylbenzoate
PubChem CID126554014
Molecular FormulaC38H39BrN2O3
Molecular Weight651.65 g/mol
Exact Mass650.21
IUPAC Nametert-butyl 2-[4-[[5-[[(1R)-1-(4-bromophenyl)ethyl]carbamoyl]-2,3-dimethylindol-1-yl]methyl]phenyl]-5-methylbenzoate
SMILESCc1ccc(-c2ccc(Cn3c(C)c(C)c4cc(C(=O)N[C@H](C)c5ccc(Br)cc5)ccc43)cc2)c(C(=O)OC(C)(C)C)c1
InChIInChI=1S/C38H39BrN2O3/c1-23-8-18-32(34(20-23)37(43)44-38(5,6)7)29-11-9-27(10-12-29)22-41-26(4)24(2)33-21-30(15-19-35(33)41)36(42)40-25(3)28-13-16-31(39)17-14-28/h8-21,25H,22H2,1-7H3,(H,40,42)/t25-/m1/s1
InChIKeyVIZUYWDSVGEZBY-RUZDIDTESA-N
XLogP9.49
TPSA60.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500651.65
LogP ≤ 59.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl 2-[4-[[5-[1-(6-bromo-2-pyridinyl)ethylcarbamoyl]-2,3-dimethylindol-1-yl]methyl]phenyl]benzoate
CID 89251884
tert-butyl 2-[4-[[5-[[(1S)-1-(6-bromo-2-pyridinyl)ethyl]carbamoyl]-2,3-dimethylindol-1-yl]methyl]phenyl]benzoate
CID 89251914
N-[(1S)-1-(4-bromophenyl)ethyl]-1-[[4-(2-methanimidoylphenyl)phenyl]methyl]-2,3-dimethylindole-5-carboxamide
CID 118464367
tert-butyl 2-[4-[[5-[1-(2,4-dichlorophenyl)ethylcarbamoyl]-2,3-dimethylindol-1-yl]methyl]phenyl]benzoate
CID 78008394
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
tert-butyl 2-[4-[[2,3-dimethyl-5-[[(1R)-1-piperidin-4-ylethyl]carbamoyl]indol-1-yl]methyl]phenyl]benzoate
CID 71090112
tert-butyl 2-[4-[[5-[1-(6-cyclopropyl-2-pyridinyl)ethylcarbamoyl]-2,3-dimethylindol-1-yl]methyl]phenyl]benzoate
CID 71074863
2,3-dimethyl-1-[[4-(2-methylphenyl)phenyl]methyl]-N-[1-[4-(trifluoromethoxy)phenyl]ethyl]indole-5-carboxamide
CID 78012100
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-(trifluoromethyl)phenyl]ethyl]indole-5-carboxamide
CID 78012061
(1S)-1-(4-bromophenyl)ethanamine;1-[[2-(4-ethoxycarbonylphenyl)phenyl]methyl]-2,3-dimethylindole-5-carboxylic acid;ethyl 4-[2-[[5-[[(1S)-1-(4-bromophenyl)ethyl]carbamoyl]-2,3-dimethylindol-1-yl]methyl]phenyl]benzoate
CID 159597186

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[4-[[5-[[(1R)-1-(4-bromophenyl)ethyl]carbamoyl]-2,3-dimethylindol-1-yl]methyl]phenyl]-5-methylbenzoate?
The IUPAC name of tert-butyl 2-[4-[[5-[[(1R)-1-(4-bromophenyl)ethyl]carbamoyl]-2,3-dimethylindol-1-yl]methyl]phenyl]-5-methylbenzoate (CID 126554014) is tert-butyl 2-[4-[[5-[[(1R)-1-(4-bromophenyl)ethyl]carbamoyl]-2,3-dimethylindol-1-yl]methyl]phenyl]-5-methylbenzoate.
What is the SMILES notation for tert-butyl 2-[4-[[5-[[(1R)-1-(4-bromophenyl)ethyl]carbamoyl]-2,3-dimethylindol-1-yl]methyl]phenyl]-5-methylbenzoate?
The canonical SMILES for tert-butyl 2-[4-[[5-[[(1R)-1-(4-bromophenyl)ethyl]carbamoyl]-2,3-dimethylindol-1-yl]methyl]phenyl]-5-methylbenzoate is Cc1ccc(-c2ccc(Cn3c(C)c(C)c4cc(C(=O)N[C@H](C)c5ccc(Br)cc5)ccc43)cc2)c(C(=O)OC(C)(C)C)c1.
What is the InChIKey of tert-butyl 2-[4-[[5-[[(1R)-1-(4-bromophenyl)ethyl]carbamoyl]-2,3-dimethylindol-1-yl]methyl]phenyl]-5-methylbenzoate?
The InChIKey is VIZUYWDSVGEZBY-RUZDIDTESA-N. The full InChI is InChI=1S/C38H39BrN2O3/c1-23-8-18-32(34(20-23)37(43)44-38(5,6)7)29-11-9-27(10-12-29)22-41-26(4)24(2)33-21-30(15-19-35(33)41)36(42)40-25(3)28-13-16-31(39)17-14-28/h8-21,25H,22H2,1-7H3,(H,40,42)/t25-/m1/s1.
What are the key properties of tert-butyl 2-[4-[[5-[[(1R)-1-(4-bromophenyl)ethyl]carbamoyl]-2,3-dimethylindol-1-yl]methyl]phenyl]-5-methylbenzoate?
tert-butyl 2-[4-[[5-[[(1R)-1-(4-bromophenyl)ethyl]carbamoyl]-2,3-dimethylindol-1-yl]methyl]phenyl]-5-methylbenzoate has a molecular weight of 651.65 g/mol, XLogP of 9.49, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[4-[[5-[[(1R)-1-(4-bromophenyl)ethyl]carbamoyl]-2,3-dimethylindol-1-yl]methyl]phenyl]-5-methylbenzoate is sourced from PubChem (CID 126554014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).