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

C69H66Br2N4O7 — CID 157408589

IUPAC4-[2-[[5-[[(1S)-1-(4-bromophenyl)ethyl]carbamoyl]-2,3-dimethylindol-1-yl]methyl]phenyl]benzoic acid;ethyl 4-[2-[[5-[[(1S)-1-(4-bromophenyl)ethyl]carbamoyl]-2,3-dimethylindol-1-yl]methyl]phenyl]benzoate;methanol
SMILESCCOC(=O)c1ccc(-c2ccccc2Cn2c(C)c(C)c3cc(C(=O)N[C@@H](C)c4ccc(Br)cc4)ccc32)cc1.CO.Cc1c(C)n(Cc2ccccc2-c2ccc(C(=O)O)cc2)c2ccc(C(=O)N[C@@H](C)c3ccc(Br)cc3)cc12
InChIInChI=1S/C35H33BrN2O3.C33H29BrN2O3.CH4O/c1-5-41-35(40)27-12-10-26(11-13-27)31-9-7-6-8-29(31)21-38-24(4)22(2)32-20-28(16-19-33(32)38)34(39)37-23(3)25-14-17-30(36)18-15-25;1-20-22(3)36(19-27-6-4-5-7-29(27)24-8-10-25(11-9-24)33(38)39)31-17-14-26(18-30(20)31)32(37)35-21(2)23-12-15-28(34)16-13-23;1-2/h6-20,23H,5,21H2,1-4H3,(H,37,39);4-18,21H,19H2,1-3H3,(H,35,37)(H,38,39);2H,1H3/t23-;21-;/m00./s1
InChIKeyBOAAFSPODIDENR-DBDXRPEKSA-N
MW1223.12 g/mol
LogP15.94
Rot. Bonds15

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

4-[2-[[5-[[(1S)-1-(4-bromophenyl)ethyl]carbamoyl]-2,3-dimethylindol-1-yl]methyl]phenyl]benzoic acid;ethyl 4-[2-[[5-[[(1S)-1-(4-bromophenyl)ethyl]carbamoyl]-2,3-dimethylindol-1-yl]methyl]phenyl]benzoate;methanol (PubChem CID 157408589) has the molecular formula C69H66Br2N4O7 and a molecular weight of 1223.12 g/mol. Its IUPAC name is 4-[2-[[5-[[(1S)-1-(4-bromophenyl)ethyl]carbamoyl]-2,3-dimethylindol-1-yl]methyl]phenyl]benzoic acid;ethyl 4-[2-[[5-[[(1S)-1-(4-bromophenyl)ethyl]carbamoyl]-2,3-dimethylindol-1-yl]methyl]phenyl]benzoate;methanol.

Molecular Properties

Compound Name4-[2-[[5-[[(1S)-1-(4-bromophenyl)ethyl]carbamoyl]-2,3-dimethylindol-1-yl]methyl]phenyl]benzoic acid;ethyl 4-[2-[[5-[[(1S)-1-(4-bromophenyl)ethyl]carbamoyl]-2,3-dimethylindol-1-yl]methyl]phenyl]benzoate;methanol
PubChem CID157408589
Molecular FormulaC69H66Br2N4O7
Molecular Weight1223.12 g/mol
Exact Mass1220.33
IUPAC Name4-[2-[[5-[[(1S)-1-(4-bromophenyl)ethyl]carbamoyl]-2,3-dimethylindol-1-yl]methyl]phenyl]benzoic acid;ethyl 4-[2-[[5-[[(1S)-1-(4-bromophenyl)ethyl]carbamoyl]-2,3-dimethylindol-1-yl]methyl]phenyl]benzoate;methanol
SMILESCCOC(=O)c1ccc(-c2ccccc2Cn2c(C)c(C)c3cc(C(=O)N[C@@H](C)c4ccc(Br)cc4)ccc32)cc1.CO.Cc1c(C)n(Cc2ccccc2-c2ccc(C(=O)O)cc2)c2ccc(C(=O)N[C@@H](C)c3ccc(Br)cc3)cc12
InChIInChI=1S/C35H33BrN2O3.C33H29BrN2O3.CH4O/c1-5-41-35(40)27-12-10-26(11-13-27)31-9-7-6-8-29(31)21-38-24(4)22(2)32-20-28(16-19-33(32)38)34(39)37-23(3)25-14-17-30(36)18-15-25;1-20-22(3)36(19-27-6-4-5-7-29(27)24-8-10-25(11-9-24)33(38)39)31-17-14-26(18-30(20)31)32(37)35-21(2)23-12-15-28(34)16-13-23;1-2/h6-20,23H,5,21H2,1-4H3,(H,37,39);4-18,21H,19H2,1-3H3,(H,35,37)(H,38,39);2H,1H3/t23-;21-;/m00./s1
InChIKeyBOAAFSPODIDENR-DBDXRPEKSA-N
XLogP15.94
TPSA151.89 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds15
Heavy Atoms82
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001223.12
LogP ≤ 515.94
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 4-[2-[[5-[[(1S)-1-(4-bromophenyl)ethyl]carbamoyl]-2,3-dimethylindol-1-yl]methyl]phenyl]benzoic acid;ethyl 4-[2-[[5-[[(1S)-1-(4-bromophenyl)ethyl]carbamoyl]-2,3-dimethylindol-1-yl]methyl]phenyl]benzoate;methanol with MolForge

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Related Compounds

4'-[(2,3-Dimethyl-5-{[(1s)-1-Phenylpropyl]carbamoyl}-1h-Indol-1-Yl)methyl]biphenyl-2-Carboxylic Acid
CID 44543661
4''-((2,3-dimethyl-5-(1-phenylpropylcarbamoyl)-1H-indol-1-yl)methyl)biphenyl-2-carboxylic acid
CID 46233002
2-[4-[[5-[[(1R)-1-(4-bromophenyl)ethyl]carbamoyl]-2,3-dimethylindol-1-yl]methyl]phenyl]benzoic acid
CID 71074285
(R)-4'-((2,3-dimethyl-5-(1-phenylpropylcarbamoyl)-1H-indol-1-yl)methyl)biphenyl-2-carboxylic acid
CID 71074396
2-[4-[[5-[[(1S)-1-(2-bromophenyl)ethyl]carbamoyl]-2,3-dimethylindol-1-yl]methyl]phenyl]benzoic acid
CID 71074744
4'-((5-(benzhydrylcarbamoyl)-2,3-dimethyl-1H-indol-1-yl)methyl)biphenyl-2-carboxylic acid
CID 71075168
4''-((2-methyl-5-(1-phenylpropylcarbamoyl)-1H-indol-1-yl)methyl)biphenyl-2-carboxylic acid
CID 46233001
2-[4-[[5-[[(1S)-1-(3-cyclopropylphenyl)ethyl]carbamoyl]-2,3-dimethylindol-1-yl]methyl]phenyl]benzoic acid
CID 52921716
(S)-4'-((5-(1-(4-bromophenyl)ethylcarbamoyl)-2,3-dimethyl-1H-indol-1-yl)methyl)biphenyl-2-carboxylic acid
CID 53239853
(S)-4'-((5-((1-(3-isopropylphenyl)ethyl)carbamoyl)-2,3-dimethyl-1H-indol-1-yl)methyl)-[1,1'-biphenyl]-2-carboxylic acid
CID 53362000
2-[4-[[2,3-dimethyl-5-[[(1S)-1-(4-propan-2-ylphenyl)ethyl]carbamoyl]indol-1-yl]methyl]phenyl]benzoic acid
CID 53362018
(S)-4'-((5-((1-(3-isopropylphenyl)pentyl)carbamoyl)-2,3-dimethyl-1H-indol-1-yl)methyl)-[1,1'-biphenyl]-2-carboxylic acid
CID 53389234

Frequently Asked Questions

What is the IUPAC name of 4-[2-[[5-[[(1S)-1-(4-bromophenyl)ethyl]carbamoyl]-2,3-dimethylindol-1-yl]methyl]phenyl]benzoic acid;ethyl 4-[2-[[5-[[(1S)-1-(4-bromophenyl)ethyl]carbamoyl]-2,3-dimethylindol-1-yl]methyl]phenyl]benzoate;methanol?
The IUPAC name of 4-[2-[[5-[[(1S)-1-(4-bromophenyl)ethyl]carbamoyl]-2,3-dimethylindol-1-yl]methyl]phenyl]benzoic acid;ethyl 4-[2-[[5-[[(1S)-1-(4-bromophenyl)ethyl]carbamoyl]-2,3-dimethylindol-1-yl]methyl]phenyl]benzoate;methanol (CID 157408589) is 4-[2-[[5-[[(1S)-1-(4-bromophenyl)ethyl]carbamoyl]-2,3-dimethylindol-1-yl]methyl]phenyl]benzoic acid;ethyl 4-[2-[[5-[[(1S)-1-(4-bromophenyl)ethyl]carbamoyl]-2,3-dimethylindol-1-yl]methyl]phenyl]benzoate;methanol.
What is the SMILES notation for 4-[2-[[5-[[(1S)-1-(4-bromophenyl)ethyl]carbamoyl]-2,3-dimethylindol-1-yl]methyl]phenyl]benzoic acid;ethyl 4-[2-[[5-[[(1S)-1-(4-bromophenyl)ethyl]carbamoyl]-2,3-dimethylindol-1-yl]methyl]phenyl]benzoate;methanol?
The canonical SMILES for 4-[2-[[5-[[(1S)-1-(4-bromophenyl)ethyl]carbamoyl]-2,3-dimethylindol-1-yl]methyl]phenyl]benzoic acid;ethyl 4-[2-[[5-[[(1S)-1-(4-bromophenyl)ethyl]carbamoyl]-2,3-dimethylindol-1-yl]methyl]phenyl]benzoate;methanol is CCOC(=O)c1ccc(-c2ccccc2Cn2c(C)c(C)c3cc(C(=O)N[C@@H](C)c4ccc(Br)cc4)ccc32)cc1.CO.Cc1c(C)n(Cc2ccccc2-c2ccc(C(=O)O)cc2)c2ccc(C(=O)N[C@@H](C)c3ccc(Br)cc3)cc12.
What is the InChIKey of 4-[2-[[5-[[(1S)-1-(4-bromophenyl)ethyl]carbamoyl]-2,3-dimethylindol-1-yl]methyl]phenyl]benzoic acid;ethyl 4-[2-[[5-[[(1S)-1-(4-bromophenyl)ethyl]carbamoyl]-2,3-dimethylindol-1-yl]methyl]phenyl]benzoate;methanol?
The InChIKey is BOAAFSPODIDENR-DBDXRPEKSA-N. The full InChI is InChI=1S/C35H33BrN2O3.C33H29BrN2O3.CH4O/c1-5-41-35(40)27-12-10-26(11-13-27)31-9-7-6-8-29(31)21-38-24(4)22(2)32-20-28(16-19-33(32)38)34(39)37-23(3)25-14-17-30(36)18-15-25;1-20-22(3)36(19-27-6-4-5-7-29(27)24-8-10-25(11-9-24)33(38)39)31-17-14-26(18-30(20)31)32(37)35-21(2)23-12-15-28(34)16-13-23;1-2/h6-20,23H,5,21H2,1-4H3,(H,37,39);4-18,21H,19H2,1-3H3,(H,35,37)(H,38,39);2H,1H3/t23-;21-;/m00./s1.
What are the key properties of 4-[2-[[5-[[(1S)-1-(4-bromophenyl)ethyl]carbamoyl]-2,3-dimethylindol-1-yl]methyl]phenyl]benzoic acid;ethyl 4-[2-[[5-[[(1S)-1-(4-bromophenyl)ethyl]carbamoyl]-2,3-dimethylindol-1-yl]methyl]phenyl]benzoate;methanol?
4-[2-[[5-[[(1S)-1-(4-bromophenyl)ethyl]carbamoyl]-2,3-dimethylindol-1-yl]methyl]phenyl]benzoic acid;ethyl 4-[2-[[5-[[(1S)-1-(4-bromophenyl)ethyl]carbamoyl]-2,3-dimethylindol-1-yl]methyl]phenyl]benzoate;methanol has a molecular weight of 1223.12 g/mol, XLogP of 15.94, 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]-2,3-dimethylindol-1-yl]methyl]phenyl]benzoic acid;ethyl 4-[2-[[5-[[(1S)-1-(4-bromophenyl)ethyl]carbamoyl]-2,3-dimethylindol-1-yl]methyl]phenyl]benzoate;methanol is sourced from PubChem (CID 157408589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).