3-[2-[[2,3-dimethyl-5-(1-phenylpropylcarbamoyl)indol-1-yl]methyl]phenyl]benzoic acid;ethyl 3-[2-[[2,3-dimethyl-5-(1-phenylpropylcarbamoyl)indol-1-yl]methyl]phenyl]benzoate;methanol

C71H72N4O7 — CID 158529150

IUPAC3-[2-[[2,3-dimethyl-5-(1-phenylpropylcarbamoyl)indol-1-yl]methyl]phenyl]benzoic acid;ethyl 3-[2-[[2,3-dimethyl-5-(1-phenylpropylcarbamoyl)indol-1-yl]methyl]phenyl]benzoate;methanol
SMILESCCC(NC(=O)c1ccc2c(c1)c(C)c(C)n2Cc1ccccc1-c1cccc(C(=O)O)c1)c1ccccc1.CCOC(=O)c1cccc(-c2ccccc2Cn2c(C)c(C)c3cc(C(=O)NC(CC)c4ccccc4)ccc32)c1.CO
InChIInChI=1S/C36H36N2O3.C34H32N2O3.CH4O/c1-5-33(26-13-8-7-9-14-26)37-35(39)28-19-20-34-32(22-28)24(3)25(4)38(34)23-30-15-10-11-18-31(30)27-16-12-17-29(21-27)36(40)41-6-2;1-4-31(24-11-6-5-7-12-24)35-33(37)26-17-18-32-30(20-26)22(2)23(3)36(32)21-28-13-8-9-16-29(28)25-14-10-15-27(19-25)34(38)39;1-2/h7-22,33H,5-6,23H2,1-4H3,(H,37,39);5-20,31H,4,21H2,1-3H3,(H,35,37)(H,38,39);2H,1H3
InChIKeyHNDQIOXTWHMHOX-UHFFFAOYSA-N
MW1093.38 g/mol
LogP15.19
Rot. Bonds17

About 3-[2-[[2,3-dimethyl-5-(1-phenylpropylcarbamoyl)indol-1-yl]methyl]phenyl]benzoic acid;ethyl 3-[2-[[2,3-dimethyl-5-(1-phenylpropylcarbamoyl)indol-1-yl]methyl]phenyl]benzoate;methanol

3-[2-[[2,3-dimethyl-5-(1-phenylpropylcarbamoyl)indol-1-yl]methyl]phenyl]benzoic acid;ethyl 3-[2-[[2,3-dimethyl-5-(1-phenylpropylcarbamoyl)indol-1-yl]methyl]phenyl]benzoate;methanol (PubChem CID 158529150) has the molecular formula C71H72N4O7 and a molecular weight of 1093.38 g/mol. Its IUPAC name is 3-[2-[[2,3-dimethyl-5-(1-phenylpropylcarbamoyl)indol-1-yl]methyl]phenyl]benzoic acid;ethyl 3-[2-[[2,3-dimethyl-5-(1-phenylpropylcarbamoyl)indol-1-yl]methyl]phenyl]benzoate;methanol.

Molecular Properties

Compound Name3-[2-[[2,3-dimethyl-5-(1-phenylpropylcarbamoyl)indol-1-yl]methyl]phenyl]benzoic acid;ethyl 3-[2-[[2,3-dimethyl-5-(1-phenylpropylcarbamoyl)indol-1-yl]methyl]phenyl]benzoate;methanol
PubChem CID158529150
Molecular FormulaC71H72N4O7
Molecular Weight1093.38 g/mol
Exact Mass1092.54
IUPAC Name3-[2-[[2,3-dimethyl-5-(1-phenylpropylcarbamoyl)indol-1-yl]methyl]phenyl]benzoic acid;ethyl 3-[2-[[2,3-dimethyl-5-(1-phenylpropylcarbamoyl)indol-1-yl]methyl]phenyl]benzoate;methanol
SMILESCCC(NC(=O)c1ccc2c(c1)c(C)c(C)n2Cc1ccccc1-c1cccc(C(=O)O)c1)c1ccccc1.CCOC(=O)c1cccc(-c2ccccc2Cn2c(C)c(C)c3cc(C(=O)NC(CC)c4ccccc4)ccc32)c1.CO
InChIInChI=1S/C36H36N2O3.C34H32N2O3.CH4O/c1-5-33(26-13-8-7-9-14-26)37-35(39)28-19-20-34-32(22-28)24(3)25(4)38(34)23-30-15-10-11-18-31(30)27-16-12-17-29(21-27)36(40)41-6-2;1-4-31(24-11-6-5-7-12-24)35-33(37)26-17-18-32-30(20-26)22(2)23(3)36(32)21-28-13-8-9-16-29(28)25-14-10-15-27(19-25)34(38)39;1-2/h7-22,33H,5-6,23H2,1-4H3,(H,37,39);5-20,31H,4,21H2,1-3H3,(H,35,37)(H,38,39);2H,1H3
InChIKeyHNDQIOXTWHMHOX-UHFFFAOYSA-N
XLogP15.19
TPSA151.89 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds17
Heavy Atoms82
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001093.38
LogP ≤ 515.19
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[2-[[2,3-dimethyl-5-(1-phenylpropylcarbamoyl)indol-1-yl]methyl]phenyl]benzoic acid;ethyl 3-[2-[[2,3-dimethyl-5-(1-phenylpropylcarbamoyl)indol-1-yl]methyl]phenyl]benzoate;methanol?
The IUPAC name of 3-[2-[[2,3-dimethyl-5-(1-phenylpropylcarbamoyl)indol-1-yl]methyl]phenyl]benzoic acid;ethyl 3-[2-[[2,3-dimethyl-5-(1-phenylpropylcarbamoyl)indol-1-yl]methyl]phenyl]benzoate;methanol (CID 158529150) is 3-[2-[[2,3-dimethyl-5-(1-phenylpropylcarbamoyl)indol-1-yl]methyl]phenyl]benzoic acid;ethyl 3-[2-[[2,3-dimethyl-5-(1-phenylpropylcarbamoyl)indol-1-yl]methyl]phenyl]benzoate;methanol.
What is the SMILES notation for 3-[2-[[2,3-dimethyl-5-(1-phenylpropylcarbamoyl)indol-1-yl]methyl]phenyl]benzoic acid;ethyl 3-[2-[[2,3-dimethyl-5-(1-phenylpropylcarbamoyl)indol-1-yl]methyl]phenyl]benzoate;methanol?
The canonical SMILES for 3-[2-[[2,3-dimethyl-5-(1-phenylpropylcarbamoyl)indol-1-yl]methyl]phenyl]benzoic acid;ethyl 3-[2-[[2,3-dimethyl-5-(1-phenylpropylcarbamoyl)indol-1-yl]methyl]phenyl]benzoate;methanol is CCC(NC(=O)c1ccc2c(c1)c(C)c(C)n2Cc1ccccc1-c1cccc(C(=O)O)c1)c1ccccc1.CCOC(=O)c1cccc(-c2ccccc2Cn2c(C)c(C)c3cc(C(=O)NC(CC)c4ccccc4)ccc32)c1.CO.
What is the InChIKey of 3-[2-[[2,3-dimethyl-5-(1-phenylpropylcarbamoyl)indol-1-yl]methyl]phenyl]benzoic acid;ethyl 3-[2-[[2,3-dimethyl-5-(1-phenylpropylcarbamoyl)indol-1-yl]methyl]phenyl]benzoate;methanol?
The InChIKey is HNDQIOXTWHMHOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H36N2O3.C34H32N2O3.CH4O/c1-5-33(26-13-8-7-9-14-26)37-35(39)28-19-20-34-32(22-28)24(3)25(4)38(34)23-30-15-10-11-18-31(30)27-16-12-17-29(21-27)36(40)41-6-2;1-4-31(24-11-6-5-7-12-24)35-33(37)26-17-18-32-30(20-26)22(2)23(3)36(32)21-28-13-8-9-16-29(28)25-14-10-15-27(19-25)34(38)39;1-2/h7-22,33H,5-6,23H2,1-4H3,(H,37,39);5-20,31H,4,21H2,1-3H3,(H,35,37)(H,38,39);2H,1H3.
What are the key properties of 3-[2-[[2,3-dimethyl-5-(1-phenylpropylcarbamoyl)indol-1-yl]methyl]phenyl]benzoic acid;ethyl 3-[2-[[2,3-dimethyl-5-(1-phenylpropylcarbamoyl)indol-1-yl]methyl]phenyl]benzoate;methanol?
3-[2-[[2,3-dimethyl-5-(1-phenylpropylcarbamoyl)indol-1-yl]methyl]phenyl]benzoic acid;ethyl 3-[2-[[2,3-dimethyl-5-(1-phenylpropylcarbamoyl)indol-1-yl]methyl]phenyl]benzoate;methanol has a molecular weight of 1093.38 g/mol, XLogP of 15.19, 17 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[[2,3-dimethyl-5-(1-phenylpropylcarbamoyl)indol-1-yl]methyl]phenyl]benzoic acid;ethyl 3-[2-[[2,3-dimethyl-5-(1-phenylpropylcarbamoyl)indol-1-yl]methyl]phenyl]benzoate;methanol is sourced from PubChem (CID 158529150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).