4-[2-[[5-[[(1S)-1-(4-bromophenyl)ethyl]carbamoyl]indol-1-yl]methyl]phenyl]benzoic acid;ethyl 4-[2-[[5-[[(1S)-1-(4-bromophenyl)ethyl]carbamoyl]indol-1-yl]methyl]phenyl]benzoate;methanol

C65H58Br2N4O7 — CID 158294659

IUPAC4-[2-[[5-[[(1S)-1-(4-bromophenyl)ethyl]carbamoyl]indol-1-yl]methyl]phenyl]benzoic acid;ethyl 4-[2-[[5-[[(1S)-1-(4-bromophenyl)ethyl]carbamoyl]indol-1-yl]methyl]phenyl]benzoate;methanol
SMILESCCOC(=O)c1ccc(-c2ccccc2Cn2ccc3cc(C(=O)N[C@@H](C)c4ccc(Br)cc4)ccc32)cc1.CO.C[C@H](NC(=O)c1ccc2c(ccn2Cc2ccccc2-c2ccc(C(=O)O)cc2)c1)c1ccc(Br)cc1
InChIInChI=1S/C33H29BrN2O3.C31H25BrN2O3.CH4O/c1-3-39-33(38)25-10-8-24(9-11-25)30-7-5-4-6-28(30)21-36-19-18-26-20-27(14-17-31(26)36)32(37)35-22(2)23-12-15-29(34)16-13-23;1-20(21-10-13-27(32)14-11-21)33-30(35)25-12-15-29-24(18-25)16-17-34(29)19-26-4-2-3-5-28(26)22-6-8-23(9-7-22)31(36)37;1-2/h4-20,22H,3,21H2,1-2H3,(H,35,37);2-18,20H,19H2,1H3,(H,33,35)(H,36,37);2H,1H3/t22-;20-;/m00./s1
InChIKeyGLTLPORALFRIEG-NWUFSMPCSA-N
MW1167.01 g/mol
LogP14.70
Rot. Bonds15

About 4-[2-[[5-[[(1S)-1-(4-bromophenyl)ethyl]carbamoyl]indol-1-yl]methyl]phenyl]benzoic acid;ethyl 4-[2-[[5-[[(1S)-1-(4-bromophenyl)ethyl]carbamoyl]indol-1-yl]methyl]phenyl]benzoate;methanol

4-[2-[[5-[[(1S)-1-(4-bromophenyl)ethyl]carbamoyl]indol-1-yl]methyl]phenyl]benzoic acid;ethyl 4-[2-[[5-[[(1S)-1-(4-bromophenyl)ethyl]carbamoyl]indol-1-yl]methyl]phenyl]benzoate;methanol (PubChem CID 158294659) has the molecular formula C65H58Br2N4O7 and a molecular weight of 1167.01 g/mol. Its IUPAC name is 4-[2-[[5-[[(1S)-1-(4-bromophenyl)ethyl]carbamoyl]indol-1-yl]methyl]phenyl]benzoic acid;ethyl 4-[2-[[5-[[(1S)-1-(4-bromophenyl)ethyl]carbamoyl]indol-1-yl]methyl]phenyl]benzoate;methanol.

Molecular Properties

Compound Name4-[2-[[5-[[(1S)-1-(4-bromophenyl)ethyl]carbamoyl]indol-1-yl]methyl]phenyl]benzoic acid;ethyl 4-[2-[[5-[[(1S)-1-(4-bromophenyl)ethyl]carbamoyl]indol-1-yl]methyl]phenyl]benzoate;methanol
PubChem CID158294659
Molecular FormulaC65H58Br2N4O7
Molecular Weight1167.01 g/mol
Exact Mass1164.27
IUPAC Name4-[2-[[5-[[(1S)-1-(4-bromophenyl)ethyl]carbamoyl]indol-1-yl]methyl]phenyl]benzoic acid;ethyl 4-[2-[[5-[[(1S)-1-(4-bromophenyl)ethyl]carbamoyl]indol-1-yl]methyl]phenyl]benzoate;methanol
SMILESCCOC(=O)c1ccc(-c2ccccc2Cn2ccc3cc(C(=O)N[C@@H](C)c4ccc(Br)cc4)ccc32)cc1.CO.C[C@H](NC(=O)c1ccc2c(ccn2Cc2ccccc2-c2ccc(C(=O)O)cc2)c1)c1ccc(Br)cc1
InChIInChI=1S/C33H29BrN2O3.C31H25BrN2O3.CH4O/c1-3-39-33(38)25-10-8-24(9-11-25)30-7-5-4-6-28(30)21-36-19-18-26-20-27(14-17-31(26)36)32(37)35-22(2)23-12-15-29(34)16-13-23;1-20(21-10-13-27(32)14-11-21)33-30(35)25-12-15-29-24(18-25)16-17-34(29)19-26-4-2-3-5-28(26)22-6-8-23(9-7-22)31(36)37;1-2/h4-20,22H,3,21H2,1-2H3,(H,35,37);2-18,20H,19H2,1H3,(H,33,35)(H,36,37);2H,1H3/t22-;20-;/m00./s1
InChIKeyGLTLPORALFRIEG-NWUFSMPCSA-N
XLogP14.70
TPSA151.89 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds15
Heavy Atoms78
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001167.01
LogP ≤ 514.70
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Analyze 4-[2-[[5-[[(1S)-1-(4-bromophenyl)ethyl]carbamoyl]indol-1-yl]methyl]phenyl]benzoic acid;ethyl 4-[2-[[5-[[(1S)-1-(4-bromophenyl)ethyl]carbamoyl]indol-1-yl]methyl]phenyl]benzoate;methanol with MolForge

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Related Compounds

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
(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
2-[4-[[5-[[(1S)-1-(3-bromophenyl)ethyl]carbamoyl]-2,3-dimethylindol-1-yl]methyl]phenyl]benzoic acid
CID 49842933
2-[4-[[5-[(2-Bromophenyl)methylcarbamoyl]-2,3-dimethylindol-1-yl]methyl]phenyl]benzoic acid
CID 51049625
3'-((5-((1-phenylpropyl)carbamoyl)-1H-indol-1-yl)methyl)-[1,1'-biphenyl]-2-carboxylic acid
CID 51049626
3'-((5-((1-phenylpropyl)carbamoyl)-1H-indol-1-yl)methyl)-[1,1'-biphenyl]-4-carboxylic acid
CID 51049629
3-[2-[[5-(1-Phenylpropylcarbamoyl)indol-1-yl]methyl]phenyl]benzoic acid
CID 51049635
4-[2-[[5-(1-Phenylpropylcarbamoyl)indol-1-yl]methyl]phenyl]benzoic acid
CID 51049640
2-[4-[[3-Methyl-5-(1-phenylpropylcarbamoyl)indol-1-yl]methyl]phenyl]benzoic acid
CID 52921704

Frequently Asked Questions

What is the IUPAC name of 4-[2-[[5-[[(1S)-1-(4-bromophenyl)ethyl]carbamoyl]indol-1-yl]methyl]phenyl]benzoic acid;ethyl 4-[2-[[5-[[(1S)-1-(4-bromophenyl)ethyl]carbamoyl]indol-1-yl]methyl]phenyl]benzoate;methanol?
The IUPAC name of 4-[2-[[5-[[(1S)-1-(4-bromophenyl)ethyl]carbamoyl]indol-1-yl]methyl]phenyl]benzoic acid;ethyl 4-[2-[[5-[[(1S)-1-(4-bromophenyl)ethyl]carbamoyl]indol-1-yl]methyl]phenyl]benzoate;methanol (CID 158294659) is 4-[2-[[5-[[(1S)-1-(4-bromophenyl)ethyl]carbamoyl]indol-1-yl]methyl]phenyl]benzoic acid;ethyl 4-[2-[[5-[[(1S)-1-(4-bromophenyl)ethyl]carbamoyl]indol-1-yl]methyl]phenyl]benzoate;methanol.
What is the SMILES notation for 4-[2-[[5-[[(1S)-1-(4-bromophenyl)ethyl]carbamoyl]indol-1-yl]methyl]phenyl]benzoic acid;ethyl 4-[2-[[5-[[(1S)-1-(4-bromophenyl)ethyl]carbamoyl]indol-1-yl]methyl]phenyl]benzoate;methanol?
The canonical SMILES for 4-[2-[[5-[[(1S)-1-(4-bromophenyl)ethyl]carbamoyl]indol-1-yl]methyl]phenyl]benzoic acid;ethyl 4-[2-[[5-[[(1S)-1-(4-bromophenyl)ethyl]carbamoyl]indol-1-yl]methyl]phenyl]benzoate;methanol is CCOC(=O)c1ccc(-c2ccccc2Cn2ccc3cc(C(=O)N[C@@H](C)c4ccc(Br)cc4)ccc32)cc1.CO.C[C@H](NC(=O)c1ccc2c(ccn2Cc2ccccc2-c2ccc(C(=O)O)cc2)c1)c1ccc(Br)cc1.
What is the InChIKey of 4-[2-[[5-[[(1S)-1-(4-bromophenyl)ethyl]carbamoyl]indol-1-yl]methyl]phenyl]benzoic acid;ethyl 4-[2-[[5-[[(1S)-1-(4-bromophenyl)ethyl]carbamoyl]indol-1-yl]methyl]phenyl]benzoate;methanol?
The InChIKey is GLTLPORALFRIEG-NWUFSMPCSA-N. The full InChI is InChI=1S/C33H29BrN2O3.C31H25BrN2O3.CH4O/c1-3-39-33(38)25-10-8-24(9-11-25)30-7-5-4-6-28(30)21-36-19-18-26-20-27(14-17-31(26)36)32(37)35-22(2)23-12-15-29(34)16-13-23;1-20(21-10-13-27(32)14-11-21)33-30(35)25-12-15-29-24(18-25)16-17-34(29)19-26-4-2-3-5-28(26)22-6-8-23(9-7-22)31(36)37;1-2/h4-20,22H,3,21H2,1-2H3,(H,35,37);2-18,20H,19H2,1H3,(H,33,35)(H,36,37);2H,1H3/t22-;20-;/m00./s1.
What are the key properties of 4-[2-[[5-[[(1S)-1-(4-bromophenyl)ethyl]carbamoyl]indol-1-yl]methyl]phenyl]benzoic acid;ethyl 4-[2-[[5-[[(1S)-1-(4-bromophenyl)ethyl]carbamoyl]indol-1-yl]methyl]phenyl]benzoate;methanol?
4-[2-[[5-[[(1S)-1-(4-bromophenyl)ethyl]carbamoyl]indol-1-yl]methyl]phenyl]benzoic acid;ethyl 4-[2-[[5-[[(1S)-1-(4-bromophenyl)ethyl]carbamoyl]indol-1-yl]methyl]phenyl]benzoate;methanol has a molecular weight of 1167.01 g/mol, XLogP of 14.70, 15 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[[5-[[(1S)-1-(4-bromophenyl)ethyl]carbamoyl]indol-1-yl]methyl]phenyl]benzoic acid;ethyl 4-[2-[[5-[[(1S)-1-(4-bromophenyl)ethyl]carbamoyl]indol-1-yl]methyl]phenyl]benzoate;methanol is sourced from PubChem (CID 158294659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).