3-(4-carbamoylphenyl)-5-(1H-indol-2-yl)benzoic acid;ethane;methyl 3-[2-(2-aminophenyl)ethynyl]-5-bromobenzoate;methyl 3-bromo-5-ethynylbenzoate;methyl 3-bromo-5-(1H-indol-2-yl)benzoate;methyl 3-(4-carbamoylphenyl)-5-(1H-indol-2-yl)benzoate

C95H89Br3N6O12 — CID 158882798

IUPAC3-(4-carbamoylphenyl)-5-(1H-indol-2-yl)benzoic acid;ethane;methyl 3-[2-(2-aminophenyl)ethynyl]-5-bromobenzoate;methyl 3-bromo-5-ethynylbenzoate;methyl 3-bromo-5-(1H-indol-2-yl)benzoate;methyl 3-(4-carbamoylphenyl)-5-(1H-indol-2-yl)benzoate
SMILESC#Cc1cc(Br)cc(C(=O)OC)c1.CC.CC.CC.CC.COC(=O)c1cc(-c2ccc(C(N)=O)cc2)cc(-c2cc3ccccc3[nH]2)c1.COC(=O)c1cc(Br)cc(-c2cc3ccccc3[nH]2)c1.COC(=O)c1cc(Br)cc(C#Cc2ccccc2N)c1.NC(=O)c1ccc(-c2cc(C(=O)O)cc(-c3cc4ccccc4[nH]3)c2)cc1
InChIInChI=1S/C23H18N2O3.C22H16N2O3.2C16H12BrNO2.C10H7BrO2.4C2H6/c1-28-23(27)19-11-17(14-6-8-15(9-7-14)22(24)26)10-18(12-19)21-13-16-4-2-3-5-20(16)25-21;23-21(25)14-7-5-13(6-8-14)16-9-17(11-18(10-16)22(26)27)20-12-15-3-1-2-4-19(15)24-20;1-20-16(19)12-6-11(7-13(17)8-12)15-9-10-4-2-3-5-14(10)18-15;1-20-16(19)13-8-11(9-14(17)10-13)6-7-12-4-2-3-5-15(12)18;1-3-7-4-8(10(12)13-2)6-9(11)5-7;4*1-2/h2-13,25H,1H3,(H2,24,26);1-12,24H,(H2,23,25)(H,26,27);2-9,18H,1H3;2-5,8-10H,18H2,1H3;1,4-6H,2H3;4*1-2H3
InChIKeyJDFWCXJJNRFHQX-UHFFFAOYSA-N
MW1746.50 g/mol
LogP22.61
Rot. Bonds12

About 3-(4-carbamoylphenyl)-5-(1H-indol-2-yl)benzoic acid;ethane;methyl 3-[2-(2-aminophenyl)ethynyl]-5-bromobenzoate;methyl 3-bromo-5-ethynylbenzoate;methyl 3-bromo-5-(1H-indol-2-yl)benzoate;methyl 3-(4-carbamoylphenyl)-5-(1H-indol-2-yl)benzoate

3-(4-carbamoylphenyl)-5-(1H-indol-2-yl)benzoic acid;ethane;methyl 3-[2-(2-aminophenyl)ethynyl]-5-bromobenzoate;methyl 3-bromo-5-ethynylbenzoate;methyl 3-bromo-5-(1H-indol-2-yl)benzoate;methyl 3-(4-carbamoylphenyl)-5-(1H-indol-2-yl)benzoate (PubChem CID 158882798) has the molecular formula C95H89Br3N6O12 and a molecular weight of 1746.50 g/mol. Its IUPAC name is 3-(4-carbamoylphenyl)-5-(1H-indol-2-yl)benzoic acid;ethane;methyl 3-[2-(2-aminophenyl)ethynyl]-5-bromobenzoate;methyl 3-bromo-5-ethynylbenzoate;methyl 3-bromo-5-(1H-indol-2-yl)benzoate;methyl 3-(4-carbamoylphenyl)-5-(1H-indol-2-yl)benzoate.

Molecular Properties

Compound Name3-(4-carbamoylphenyl)-5-(1H-indol-2-yl)benzoic acid;ethane;methyl 3-[2-(2-aminophenyl)ethynyl]-5-bromobenzoate;methyl 3-bromo-5-ethynylbenzoate;methyl 3-bromo-5-(1H-indol-2-yl)benzoate;methyl 3-(4-carbamoylphenyl)-5-(1H-indol-2-yl)benzoate
PubChem CID158882798
Molecular FormulaC95H89Br3N6O12
Molecular Weight1746.50 g/mol
Exact Mass1742.41
IUPAC Name3-(4-carbamoylphenyl)-5-(1H-indol-2-yl)benzoic acid;ethane;methyl 3-[2-(2-aminophenyl)ethynyl]-5-bromobenzoate;methyl 3-bromo-5-ethynylbenzoate;methyl 3-bromo-5-(1H-indol-2-yl)benzoate;methyl 3-(4-carbamoylphenyl)-5-(1H-indol-2-yl)benzoate
SMILESC#Cc1cc(Br)cc(C(=O)OC)c1.CC.CC.CC.CC.COC(=O)c1cc(-c2ccc(C(N)=O)cc2)cc(-c2cc3ccccc3[nH]2)c1.COC(=O)c1cc(Br)cc(-c2cc3ccccc3[nH]2)c1.COC(=O)c1cc(Br)cc(C#Cc2ccccc2N)c1.NC(=O)c1ccc(-c2cc(C(=O)O)cc(-c3cc4ccccc4[nH]3)c2)cc1
InChIInChI=1S/C23H18N2O3.C22H16N2O3.2C16H12BrNO2.C10H7BrO2.4C2H6/c1-28-23(27)19-11-17(14-6-8-15(9-7-14)22(24)26)10-18(12-19)21-13-16-4-2-3-5-20(16)25-21;23-21(25)14-7-5-13(6-8-14)16-9-17(11-18(10-16)22(26)27)20-12-15-3-1-2-4-19(15)24-20;1-20-16(19)12-6-11(7-13(17)8-12)15-9-10-4-2-3-5-14(10)18-15;1-20-16(19)13-8-11(9-14(17)10-13)6-7-12-4-2-3-5-15(12)18;1-3-7-4-8(10(12)13-2)6-9(11)5-7;4*1-2/h2-13,25H,1H3,(H2,24,26);1-12,24H,(H2,23,25)(H,26,27);2-9,18H,1H3;2-5,8-10H,18H2,1H3;1,4-6H,2H3;4*1-2H3
InChIKeyJDFWCXJJNRFHQX-UHFFFAOYSA-N
XLogP22.61
TPSA302.07 Ų
H-Bond Donors7
H-Bond Acceptors12
Rotatable Bonds12
Heavy Atoms116
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001746.50
LogP ≤ 522.61
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze 3-(4-carbamoylphenyl)-5-(1H-indol-2-yl)benzoic acid;ethane;methyl 3-[2-(2-aminophenyl)ethynyl]-5-bromobenzoate;methyl 3-bromo-5-ethynylbenzoate;methyl 3-bromo-5-(1H-indol-2-yl)benzoate;methyl 3-(4-carbamoylphenyl)-5-(1H-indol-2-yl)benzoate with MolForge

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Related Compounds

2-[2-[(3-bromophenyl)-(4-hydroxy-1-methyl-2-oxoquinolin-3-yl)methyl]-1H-indol-3-yl]ethyl 4-phenylbenzoate
CID 54694814
methyl 2-bromo-3-cyclohexyl-1H-indole-6-carboxylate;methyl 3-cyclohexyl-2-[2-(hydroxymethyl)phenyl]-1H-indole-6-carboxylate
CID 69094368
cesium;actinium;3-bromocyclohexene;1-cyclohex-2-en-1-yl-5-methyl-2-phenylindole;1-cyclohexyl-2-phenylindole-5-carboxylic acid;(2-iodo-4-methylphenyl)azanide;4-methylaniline;5-methyl-2-phenyl-1H-indole;prop-1-yne;hydroxide;hydrate
CID 157053514
lithium;1-bromo-4-fluorobenzene;1-(4-fluorophenyl)indole-5-carboxylic acid;methyl 1-(4-fluorophenyl)indole-5-carboxylate;methyl 1H-indole-5-carboxylate;hydroxide
CID 157068924
2-bromo-3-cyclohexyl-1H-indole-6-carboxylic acid;methyl 2-bromo-3-cyclohexyl-1H-indole-6-carboxylate
CID 157209631
(1S)-1-(3-bromophenyl)ethanamine;1-[[4-(1-methoxycarbonylcyclopropyl)phenyl]methyl]-2,3-dimethylindole-5-carboxylic acid;methyl 1-[4-[[5-[[(1S)-1-(3-bromophenyl)ethyl]carbamoyl]-2,3-dimethylindol-1-yl]methyl]phenyl]cyclopropane-1-carboxylate
CID 157759650
cesium;3-bromocyclohexene;1-cyclohexyl-3-methyl-2-phenylindole-5-carboxylic acid;ethyl 4-amino-3-iodobenzoate;ethyl 1-cyclohex-2-en-1-yl-3-methyl-2-phenylindole-5-carboxylate;ethyl 2-methyl-3-phenyl-1H-indole-5-carboxylate;ethyl 3-methyl-2-phenyl-1H-indole-5-carboxylate;prop-1-ynylbenzene;hydroxide;hydrate
CID 158003890
lithium;bis(2-bromo-3-cyclohexyl-1H-indole-6-carboxylic acid);1-(2-bromo-3-cyclohexyl-1H-indol-6-yl)ethanone;methyl 2-bromo-3-cyclohexyl-1H-indole-6-carboxylate;hydroxide
CID 158315445
6-Acetyl-9-propylcarbazole-3-carboxamide;6-acetyl-9-propylcarbazole-3-carboxylic acid;3-bromo-9-propylcarbazole;9-propylcarbazole-3-carboxylic acid
CID 158404469
methyl 6-(oxan-4-yl)-6,7,8,9-tetrahydro-5H-carbazole-3-carboxylate;6-(oxan-4-yl)-6,7,8,9-tetrahydro-5H-carbazole-3-carboxylic acid
CID 158428166
2-ethoxycarbonyl-3-[3-(phenylmethoxycarbonylamino)propyl]-1H-indole-5-carboxylic acid;ethyl 5-bromo-3-[3-(phenylmethoxycarbonylamino)propyl]-1H-indole-2-carboxylate
CID 158448186
methyl 2-[2-(2-bromoethyl)phenyl]-3-cyclohexyl-1H-indole-6-carboxylate;methyl 3-cyclohexyl-2-[2-(2-hydroxyethyl)phenyl]-1H-indole-6-carboxylate
CID 158618772

Frequently Asked Questions

What is the IUPAC name of 3-(4-carbamoylphenyl)-5-(1H-indol-2-yl)benzoic acid;ethane;methyl 3-[2-(2-aminophenyl)ethynyl]-5-bromobenzoate;methyl 3-bromo-5-ethynylbenzoate;methyl 3-bromo-5-(1H-indol-2-yl)benzoate;methyl 3-(4-carbamoylphenyl)-5-(1H-indol-2-yl)benzoate?
The IUPAC name of 3-(4-carbamoylphenyl)-5-(1H-indol-2-yl)benzoic acid;ethane;methyl 3-[2-(2-aminophenyl)ethynyl]-5-bromobenzoate;methyl 3-bromo-5-ethynylbenzoate;methyl 3-bromo-5-(1H-indol-2-yl)benzoate;methyl 3-(4-carbamoylphenyl)-5-(1H-indol-2-yl)benzoate (CID 158882798) is 3-(4-carbamoylphenyl)-5-(1H-indol-2-yl)benzoic acid;ethane;methyl 3-[2-(2-aminophenyl)ethynyl]-5-bromobenzoate;methyl 3-bromo-5-ethynylbenzoate;methyl 3-bromo-5-(1H-indol-2-yl)benzoate;methyl 3-(4-carbamoylphenyl)-5-(1H-indol-2-yl)benzoate.
What is the SMILES notation for 3-(4-carbamoylphenyl)-5-(1H-indol-2-yl)benzoic acid;ethane;methyl 3-[2-(2-aminophenyl)ethynyl]-5-bromobenzoate;methyl 3-bromo-5-ethynylbenzoate;methyl 3-bromo-5-(1H-indol-2-yl)benzoate;methyl 3-(4-carbamoylphenyl)-5-(1H-indol-2-yl)benzoate?
The canonical SMILES for 3-(4-carbamoylphenyl)-5-(1H-indol-2-yl)benzoic acid;ethane;methyl 3-[2-(2-aminophenyl)ethynyl]-5-bromobenzoate;methyl 3-bromo-5-ethynylbenzoate;methyl 3-bromo-5-(1H-indol-2-yl)benzoate;methyl 3-(4-carbamoylphenyl)-5-(1H-indol-2-yl)benzoate is C#Cc1cc(Br)cc(C(=O)OC)c1.CC.CC.CC.CC.COC(=O)c1cc(-c2ccc(C(N)=O)cc2)cc(-c2cc3ccccc3[nH]2)c1.COC(=O)c1cc(Br)cc(-c2cc3ccccc3[nH]2)c1.COC(=O)c1cc(Br)cc(C#Cc2ccccc2N)c1.NC(=O)c1ccc(-c2cc(C(=O)O)cc(-c3cc4ccccc4[nH]3)c2)cc1.
What is the InChIKey of 3-(4-carbamoylphenyl)-5-(1H-indol-2-yl)benzoic acid;ethane;methyl 3-[2-(2-aminophenyl)ethynyl]-5-bromobenzoate;methyl 3-bromo-5-ethynylbenzoate;methyl 3-bromo-5-(1H-indol-2-yl)benzoate;methyl 3-(4-carbamoylphenyl)-5-(1H-indol-2-yl)benzoate?
The InChIKey is JDFWCXJJNRFHQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18N2O3.C22H16N2O3.2C16H12BrNO2.C10H7BrO2.4C2H6/c1-28-23(27)19-11-17(14-6-8-15(9-7-14)22(24)26)10-18(12-19)21-13-16-4-2-3-5-20(16)25-21;23-21(25)14-7-5-13(6-8-14)16-9-17(11-18(10-16)22(26)27)20-12-15-3-1-2-4-19(15)24-20;1-20-16(19)12-6-11(7-13(17)8-12)15-9-10-4-2-3-5-14(10)18-15;1-20-16(19)13-8-11(9-14(17)10-13)6-7-12-4-2-3-5-15(12)18;1-3-7-4-8(10(12)13-2)6-9(11)5-7;4*1-2/h2-13,25H,1H3,(H2,24,26);1-12,24H,(H2,23,25)(H,26,27);2-9,18H,1H3;2-5,8-10H,18H2,1H3;1,4-6H,2H3;4*1-2H3.
What are the key properties of 3-(4-carbamoylphenyl)-5-(1H-indol-2-yl)benzoic acid;ethane;methyl 3-[2-(2-aminophenyl)ethynyl]-5-bromobenzoate;methyl 3-bromo-5-ethynylbenzoate;methyl 3-bromo-5-(1H-indol-2-yl)benzoate;methyl 3-(4-carbamoylphenyl)-5-(1H-indol-2-yl)benzoate?
3-(4-carbamoylphenyl)-5-(1H-indol-2-yl)benzoic acid;ethane;methyl 3-[2-(2-aminophenyl)ethynyl]-5-bromobenzoate;methyl 3-bromo-5-ethynylbenzoate;methyl 3-bromo-5-(1H-indol-2-yl)benzoate;methyl 3-(4-carbamoylphenyl)-5-(1H-indol-2-yl)benzoate has a molecular weight of 1746.50 g/mol, XLogP of 22.61, 12 rotatable bonds, 7 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-carbamoylphenyl)-5-(1H-indol-2-yl)benzoic acid;ethane;methyl 3-[2-(2-aminophenyl)ethynyl]-5-bromobenzoate;methyl 3-bromo-5-ethynylbenzoate;methyl 3-bromo-5-(1H-indol-2-yl)benzoate;methyl 3-(4-carbamoylphenyl)-5-(1H-indol-2-yl)benzoate is sourced from PubChem (CID 158882798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).