ethyl 3-[2-[[5-[[(1S)-1-(4-bromophenyl)ethyl]carbamoyl]-2,3-dimethylindol-1-yl]methyl]phenyl]benzoate

C35H33BrN2O3 — CID 71099458

IUPACethyl 3-[2-[[5-[[(1S)-1-(4-bromophenyl)ethyl]carbamoyl]-2,3-dimethylindol-1-yl]methyl]phenyl]benzoate
SMILESCCOC(=O)c1cccc(-c2ccccc2Cn2c(C)c(C)c3cc(C(=O)N[C@@H](C)c4ccc(Br)cc4)ccc32)c1
InChIInChI=1S/C35H33BrN2O3/c1-5-41-35(40)28-11-8-10-26(19-28)31-12-7-6-9-29(31)21-38-24(4)22(2)32-20-27(15-18-33(32)38)34(39)37-23(3)25-13-16-30(36)17-14-25/h6-20,23H,5,21H2,1-4H3,(H,37,39)/t23-/m0/s1
InChIKeyOTOKFRDFVDUDGJ-QHCPKHFHSA-N
MW609.56 g/mol
LogP8.40
Rot. Bonds8

About ethyl 3-[2-[[5-[[(1S)-1-(4-bromophenyl)ethyl]carbamoyl]-2,3-dimethylindol-1-yl]methyl]phenyl]benzoate

ethyl 3-[2-[[5-[[(1S)-1-(4-bromophenyl)ethyl]carbamoyl]-2,3-dimethylindol-1-yl]methyl]phenyl]benzoate (PubChem CID 71099458) has the molecular formula C35H33BrN2O3 and a molecular weight of 609.56 g/mol. Its IUPAC name is ethyl 3-[2-[[5-[[(1S)-1-(4-bromophenyl)ethyl]carbamoyl]-2,3-dimethylindol-1-yl]methyl]phenyl]benzoate.

Molecular Properties

Compound Nameethyl 3-[2-[[5-[[(1S)-1-(4-bromophenyl)ethyl]carbamoyl]-2,3-dimethylindol-1-yl]methyl]phenyl]benzoate
PubChem CID71099458
Molecular FormulaC35H33BrN2O3
Molecular Weight609.56 g/mol
Exact Mass608.17
IUPAC Nameethyl 3-[2-[[5-[[(1S)-1-(4-bromophenyl)ethyl]carbamoyl]-2,3-dimethylindol-1-yl]methyl]phenyl]benzoate
SMILESCCOC(=O)c1cccc(-c2ccccc2Cn2c(C)c(C)c3cc(C(=O)N[C@@H](C)c4ccc(Br)cc4)ccc32)c1
InChIInChI=1S/C35H33BrN2O3/c1-5-41-35(40)28-11-8-10-26(19-28)31-12-7-6-9-29(31)21-38-24(4)22(2)32-20-27(15-18-33(32)38)34(39)37-23(3)25-13-16-30(36)17-14-25/h6-20,23H,5,21H2,1-4H3,(H,37,39)/t23-/m0/s1
InChIKeyOTOKFRDFVDUDGJ-QHCPKHFHSA-N
XLogP8.40
TPSA60.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500609.56
LogP ≤ 58.40
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

(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
3-[2-[[2,3-dimethyl-5-[1-(4-nitrophenyl)ethylcarbamoyl]indol-1-yl]methyl]phenyl]benzoic acid
CID 71074718
ethyl 4-[3-[[5-[[(1S)-1-(4-bromophenyl)ethyl]carbamoyl]-2,3-dimethylindol-1-yl]methyl]buta-1,3-dien-2-yl]benzoate
CID 89285676
N-[(1S)-1-(4-bromophenyl)ethyl]-1-[[4-(2-methanimidoylphenyl)phenyl]methyl]-2,3-dimethylindole-5-carboxamide
CID 118464367
N-[(1S)-1-(4-bromophenyl)ethyl]-2,3-dimethyl-1-[[3-[(2S)-1-oxopropan-2-yl]oxyphenyl]methyl]indole-5-carboxamide
CID 89283451
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-aminophenyl)phenyl]methyl]-N-[(1S)-1-(4-methoxyphenyl)ethyl]-2,3-dimethylindole-5-carboxamide
CID 89283003
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-(trifluoromethoxy)phenyl]ethyl]indole-5-carboxamide
CID 78012100
1-[[4-(2-cyanophenyl)phenyl]methyl]-2,3-dimethyl-N-[1-(4-methylphenyl)ethyl]indole-5-carboxamide
CID 71074810
1-[[4-(2-cyanophenyl)phenyl]methyl]-2,3-dimethyl-N-[1-(4-propan-2-ylphenyl)ethyl]indole-5-carboxamide
CID 71075015
N-[(1S)-1-(3-cyclopropyloxyphenyl)ethyl]-2,3-dimethyl-1-[(4-phenylphenyl)methyl]indole-5-carboxamide
CID 71099362

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[2-[[5-[[(1S)-1-(4-bromophenyl)ethyl]carbamoyl]-2,3-dimethylindol-1-yl]methyl]phenyl]benzoate?
The IUPAC name of ethyl 3-[2-[[5-[[(1S)-1-(4-bromophenyl)ethyl]carbamoyl]-2,3-dimethylindol-1-yl]methyl]phenyl]benzoate (CID 71099458) is ethyl 3-[2-[[5-[[(1S)-1-(4-bromophenyl)ethyl]carbamoyl]-2,3-dimethylindol-1-yl]methyl]phenyl]benzoate.
What is the SMILES notation for ethyl 3-[2-[[5-[[(1S)-1-(4-bromophenyl)ethyl]carbamoyl]-2,3-dimethylindol-1-yl]methyl]phenyl]benzoate?
The canonical SMILES for ethyl 3-[2-[[5-[[(1S)-1-(4-bromophenyl)ethyl]carbamoyl]-2,3-dimethylindol-1-yl]methyl]phenyl]benzoate is CCOC(=O)c1cccc(-c2ccccc2Cn2c(C)c(C)c3cc(C(=O)N[C@@H](C)c4ccc(Br)cc4)ccc32)c1.
What is the InChIKey of ethyl 3-[2-[[5-[[(1S)-1-(4-bromophenyl)ethyl]carbamoyl]-2,3-dimethylindol-1-yl]methyl]phenyl]benzoate?
The InChIKey is OTOKFRDFVDUDGJ-QHCPKHFHSA-N. The full InChI is InChI=1S/C35H33BrN2O3/c1-5-41-35(40)28-11-8-10-26(19-28)31-12-7-6-9-29(31)21-38-24(4)22(2)32-20-27(15-18-33(32)38)34(39)37-23(3)25-13-16-30(36)17-14-25/h6-20,23H,5,21H2,1-4H3,(H,37,39)/t23-/m0/s1.
What are the key properties of ethyl 3-[2-[[5-[[(1S)-1-(4-bromophenyl)ethyl]carbamoyl]-2,3-dimethylindol-1-yl]methyl]phenyl]benzoate?
ethyl 3-[2-[[5-[[(1S)-1-(4-bromophenyl)ethyl]carbamoyl]-2,3-dimethylindol-1-yl]methyl]phenyl]benzoate has a molecular weight of 609.56 g/mol, XLogP of 8.40, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[2-[[5-[[(1S)-1-(4-bromophenyl)ethyl]carbamoyl]-2,3-dimethylindol-1-yl]methyl]phenyl]benzoate is sourced from PubChem (CID 71099458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).