4-[2-[[2,3-dimethyl-5-(1-phenylpropylcarbamoyl)indol-1-yl]methyl]phenyl]benzoic acid;ethyl 4-[2-[[2,3-dimethyl-5-(1-phenylpropylcarbamoyl)indol-1-yl]methyl]phenyl]benzoate;methane;methanol

C72H76N4O7 — CID 157332656

IUPAC4-[2-[[2,3-dimethyl-5-(1-phenylpropylcarbamoyl)indol-1-yl]methyl]phenyl]benzoic acid;ethyl 4-[2-[[2,3-dimethyl-5-(1-phenylpropylcarbamoyl)indol-1-yl]methyl]phenyl]benzoate;methane;methanol
SMILESC.CCC(NC(=O)c1ccc2c(c1)c(C)c(C)n2Cc1ccccc1-c1ccc(C(=O)O)cc1)c1ccccc1.CCOC(=O)c1ccc(-c2ccccc2Cn2c(C)c(C)c3cc(C(=O)NC(CC)c4ccccc4)ccc32)cc1.CO
InChIInChI=1S/C36H36N2O3.C34H32N2O3.CH4O.CH4/c1-5-33(27-12-8-7-9-13-27)37-35(39)29-20-21-34-32(22-29)24(3)25(4)38(34)23-30-14-10-11-15-31(30)26-16-18-28(19-17-26)36(40)41-6-2;1-4-31(25-10-6-5-7-11-25)35-33(37)27-18-19-32-30(20-27)22(2)23(3)36(32)21-28-12-8-9-13-29(28)24-14-16-26(17-15-24)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;1H4
InChIKeyBFLWXUDBCMWBLM-UHFFFAOYSA-N
MW1109.42 g/mol
LogP15.83
Rot. Bonds17

About 4-[2-[[2,3-dimethyl-5-(1-phenylpropylcarbamoyl)indol-1-yl]methyl]phenyl]benzoic acid;ethyl 4-[2-[[2,3-dimethyl-5-(1-phenylpropylcarbamoyl)indol-1-yl]methyl]phenyl]benzoate;methane;methanol

4-[2-[[2,3-dimethyl-5-(1-phenylpropylcarbamoyl)indol-1-yl]methyl]phenyl]benzoic acid;ethyl 4-[2-[[2,3-dimethyl-5-(1-phenylpropylcarbamoyl)indol-1-yl]methyl]phenyl]benzoate;methane;methanol (PubChem CID 157332656) has the molecular formula C72H76N4O7 and a molecular weight of 1109.42 g/mol. Its IUPAC name is 4-[2-[[2,3-dimethyl-5-(1-phenylpropylcarbamoyl)indol-1-yl]methyl]phenyl]benzoic acid;ethyl 4-[2-[[2,3-dimethyl-5-(1-phenylpropylcarbamoyl)indol-1-yl]methyl]phenyl]benzoate;methane;methanol.

Molecular Properties

Compound Name4-[2-[[2,3-dimethyl-5-(1-phenylpropylcarbamoyl)indol-1-yl]methyl]phenyl]benzoic acid;ethyl 4-[2-[[2,3-dimethyl-5-(1-phenylpropylcarbamoyl)indol-1-yl]methyl]phenyl]benzoate;methane;methanol
PubChem CID157332656
Molecular FormulaC72H76N4O7
Molecular Weight1109.42 g/mol
Exact Mass1108.57
IUPAC Name4-[2-[[2,3-dimethyl-5-(1-phenylpropylcarbamoyl)indol-1-yl]methyl]phenyl]benzoic acid;ethyl 4-[2-[[2,3-dimethyl-5-(1-phenylpropylcarbamoyl)indol-1-yl]methyl]phenyl]benzoate;methane;methanol
SMILESC.CCC(NC(=O)c1ccc2c(c1)c(C)c(C)n2Cc1ccccc1-c1ccc(C(=O)O)cc1)c1ccccc1.CCOC(=O)c1ccc(-c2ccccc2Cn2c(C)c(C)c3cc(C(=O)NC(CC)c4ccccc4)ccc32)cc1.CO
InChIInChI=1S/C36H36N2O3.C34H32N2O3.CH4O.CH4/c1-5-33(27-12-8-7-9-13-27)37-35(39)29-20-21-34-32(22-29)24(3)25(4)38(34)23-30-14-10-11-15-31(30)26-16-18-28(19-17-26)36(40)41-6-2;1-4-31(25-10-6-5-7-11-25)35-33(37)27-18-19-32-30(20-27)22(2)23(3)36(32)21-28-12-8-9-13-29(28)24-14-16-26(17-15-24)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;1H4
InChIKeyBFLWXUDBCMWBLM-UHFFFAOYSA-N
XLogP15.83
TPSA151.89 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds17
Heavy Atoms83
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001109.42
LogP ≤ 515.83
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-[[2,3-dimethyl-5-(1-phenylpropylcarbamoyl)indol-1-yl]methyl]phenyl]benzoic acid;ethyl 4-[2-[[2,3-dimethyl-5-(1-phenylpropylcarbamoyl)indol-1-yl]methyl]phenyl]benzoate;methane;methanol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[2-[[2,3-dimethyl-5-(1-phenylpropylcarbamoyl)indol-1-yl]methyl]phenyl]benzoic acid;ethyl 4-[2-[[2,3-dimethyl-5-(1-phenylpropylcarbamoyl)indol-1-yl]methyl]phenyl]benzoate;methane;methanol?
The IUPAC name of 4-[2-[[2,3-dimethyl-5-(1-phenylpropylcarbamoyl)indol-1-yl]methyl]phenyl]benzoic acid;ethyl 4-[2-[[2,3-dimethyl-5-(1-phenylpropylcarbamoyl)indol-1-yl]methyl]phenyl]benzoate;methane;methanol (CID 157332656) is 4-[2-[[2,3-dimethyl-5-(1-phenylpropylcarbamoyl)indol-1-yl]methyl]phenyl]benzoic acid;ethyl 4-[2-[[2,3-dimethyl-5-(1-phenylpropylcarbamoyl)indol-1-yl]methyl]phenyl]benzoate;methane;methanol.
What is the SMILES notation for 4-[2-[[2,3-dimethyl-5-(1-phenylpropylcarbamoyl)indol-1-yl]methyl]phenyl]benzoic acid;ethyl 4-[2-[[2,3-dimethyl-5-(1-phenylpropylcarbamoyl)indol-1-yl]methyl]phenyl]benzoate;methane;methanol?
The canonical SMILES for 4-[2-[[2,3-dimethyl-5-(1-phenylpropylcarbamoyl)indol-1-yl]methyl]phenyl]benzoic acid;ethyl 4-[2-[[2,3-dimethyl-5-(1-phenylpropylcarbamoyl)indol-1-yl]methyl]phenyl]benzoate;methane;methanol is C.CCC(NC(=O)c1ccc2c(c1)c(C)c(C)n2Cc1ccccc1-c1ccc(C(=O)O)cc1)c1ccccc1.CCOC(=O)c1ccc(-c2ccccc2Cn2c(C)c(C)c3cc(C(=O)NC(CC)c4ccccc4)ccc32)cc1.CO.
What is the InChIKey of 4-[2-[[2,3-dimethyl-5-(1-phenylpropylcarbamoyl)indol-1-yl]methyl]phenyl]benzoic acid;ethyl 4-[2-[[2,3-dimethyl-5-(1-phenylpropylcarbamoyl)indol-1-yl]methyl]phenyl]benzoate;methane;methanol?
The InChIKey is BFLWXUDBCMWBLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H36N2O3.C34H32N2O3.CH4O.CH4/c1-5-33(27-12-8-7-9-13-27)37-35(39)29-20-21-34-32(22-29)24(3)25(4)38(34)23-30-14-10-11-15-31(30)26-16-18-28(19-17-26)36(40)41-6-2;1-4-31(25-10-6-5-7-11-25)35-33(37)27-18-19-32-30(20-27)22(2)23(3)36(32)21-28-12-8-9-13-29(28)24-14-16-26(17-15-24)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;1H4.
What are the key properties of 4-[2-[[2,3-dimethyl-5-(1-phenylpropylcarbamoyl)indol-1-yl]methyl]phenyl]benzoic acid;ethyl 4-[2-[[2,3-dimethyl-5-(1-phenylpropylcarbamoyl)indol-1-yl]methyl]phenyl]benzoate;methane;methanol?
4-[2-[[2,3-dimethyl-5-(1-phenylpropylcarbamoyl)indol-1-yl]methyl]phenyl]benzoic acid;ethyl 4-[2-[[2,3-dimethyl-5-(1-phenylpropylcarbamoyl)indol-1-yl]methyl]phenyl]benzoate;methane;methanol has a molecular weight of 1109.42 g/mol, XLogP of 15.83, 17 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[[2,3-dimethyl-5-(1-phenylpropylcarbamoyl)indol-1-yl]methyl]phenyl]benzoic acid;ethyl 4-[2-[[2,3-dimethyl-5-(1-phenylpropylcarbamoyl)indol-1-yl]methyl]phenyl]benzoate;methane;methanol is sourced from PubChem (CID 157332656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).