tert-butyl 2-[4-[[5-[(2,4-dimethoxyphenyl)methylcarbamoyl]-2,3-dimethylindol-1-yl]methyl]phenyl]benzoate;2-[4-[[5-[(2,4-dimethoxyphenyl)methylcarbamoyl]-2,3-dimethylindol-1-yl]methyl]phenyl]benzoic acid

C72H72N4O10 — CID 157216418

IUPACtert-butyl 2-[4-[[5-[(2,4-dimethoxyphenyl)methylcarbamoyl]-2,3-dimethylindol-1-yl]methyl]phenyl]benzoate;2-[4-[[5-[(2,4-dimethoxyphenyl)methylcarbamoyl]-2,3-dimethylindol-1-yl]methyl]phenyl]benzoic acid
SMILESCOc1ccc(CNC(=O)c2ccc3c(c2)c(C)c(C)n3Cc2ccc(-c3ccccc3C(=O)O)cc2)c(OC)c1.COc1ccc(CNC(=O)c2ccc3c(c2)c(C)c(C)n3Cc2ccc(-c3ccccc3C(=O)OC(C)(C)C)cc2)c(OC)c1
InChIInChI=1S/C38H40N2O5.C34H32N2O5/c1-24-25(2)40(23-26-12-14-27(15-13-26)31-10-8-9-11-32(31)37(42)45-38(3,4)5)34-19-17-28(20-33(24)34)36(41)39-22-29-16-18-30(43-6)21-35(29)44-7;1-21-22(2)36(20-23-9-11-24(12-10-23)28-7-5-6-8-29(28)34(38)39)31-16-14-25(17-30(21)31)33(37)35-19-26-13-15-27(40-3)18-32(26)41-4/h8-21H,22-23H2,1-7H3,(H,39,41);5-18H,19-20H2,1-4H3,(H,35,37)(H,38,39)
InChIKeyASLWDGWVKASXTQ-UHFFFAOYSA-N
MW1153.39 g/mol
LogP14.49
Rot. Bonds18

About tert-butyl 2-[4-[[5-[(2,4-dimethoxyphenyl)methylcarbamoyl]-2,3-dimethylindol-1-yl]methyl]phenyl]benzoate;2-[4-[[5-[(2,4-dimethoxyphenyl)methylcarbamoyl]-2,3-dimethylindol-1-yl]methyl]phenyl]benzoic acid

tert-butyl 2-[4-[[5-[(2,4-dimethoxyphenyl)methylcarbamoyl]-2,3-dimethylindol-1-yl]methyl]phenyl]benzoate;2-[4-[[5-[(2,4-dimethoxyphenyl)methylcarbamoyl]-2,3-dimethylindol-1-yl]methyl]phenyl]benzoic acid (PubChem CID 157216418) has the molecular formula C72H72N4O10 and a molecular weight of 1153.39 g/mol. Its IUPAC name is tert-butyl 2-[4-[[5-[(2,4-dimethoxyphenyl)methylcarbamoyl]-2,3-dimethylindol-1-yl]methyl]phenyl]benzoate;2-[4-[[5-[(2,4-dimethoxyphenyl)methylcarbamoyl]-2,3-dimethylindol-1-yl]methyl]phenyl]benzoic acid.

Molecular Properties

Compound Nametert-butyl 2-[4-[[5-[(2,4-dimethoxyphenyl)methylcarbamoyl]-2,3-dimethylindol-1-yl]methyl]phenyl]benzoate;2-[4-[[5-[(2,4-dimethoxyphenyl)methylcarbamoyl]-2,3-dimethylindol-1-yl]methyl]phenyl]benzoic acid
PubChem CID157216418
Molecular FormulaC72H72N4O10
Molecular Weight1153.39 g/mol
Exact Mass1152.52
IUPAC Nametert-butyl 2-[4-[[5-[(2,4-dimethoxyphenyl)methylcarbamoyl]-2,3-dimethylindol-1-yl]methyl]phenyl]benzoate;2-[4-[[5-[(2,4-dimethoxyphenyl)methylcarbamoyl]-2,3-dimethylindol-1-yl]methyl]phenyl]benzoic acid
SMILESCOc1ccc(CNC(=O)c2ccc3c(c2)c(C)c(C)n3Cc2ccc(-c3ccccc3C(=O)O)cc2)c(OC)c1.COc1ccc(CNC(=O)c2ccc3c(c2)c(C)c(C)n3Cc2ccc(-c3ccccc3C(=O)OC(C)(C)C)cc2)c(OC)c1
InChIInChI=1S/C38H40N2O5.C34H32N2O5/c1-24-25(2)40(23-26-12-14-27(15-13-26)31-10-8-9-11-32(31)37(42)45-38(3,4)5)34-19-17-28(20-33(24)34)36(41)39-22-29-16-18-30(43-6)21-35(29)44-7;1-21-22(2)36(20-23-9-11-24(12-10-23)28-7-5-6-8-29(28)34(38)39)31-16-14-25(17-30(21)31)33(37)35-19-26-13-15-27(40-3)18-32(26)41-4/h8-21H,22-23H2,1-7H3,(H,39,41);5-18H,19-20H2,1-4H3,(H,35,37)(H,38,39)
InChIKeyASLWDGWVKASXTQ-UHFFFAOYSA-N
XLogP14.49
TPSA168.58 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds18
Heavy Atoms86
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001153.39
LogP ≤ 514.49
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze tert-butyl 2-[4-[[5-[(2,4-dimethoxyphenyl)methylcarbamoyl]-2,3-dimethylindol-1-yl]methyl]phenyl]benzoate;2-[4-[[5-[(2,4-dimethoxyphenyl)methylcarbamoyl]-2,3-dimethylindol-1-yl]methyl]phenyl]benzoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[4-[[5-[(2,4-dimethoxyphenyl)methylcarbamoyl]-2,3-dimethylindol-1-yl]methyl]phenyl]benzoate;2-[4-[[5-[(2,4-dimethoxyphenyl)methylcarbamoyl]-2,3-dimethylindol-1-yl]methyl]phenyl]benzoic acid?
The IUPAC name of tert-butyl 2-[4-[[5-[(2,4-dimethoxyphenyl)methylcarbamoyl]-2,3-dimethylindol-1-yl]methyl]phenyl]benzoate;2-[4-[[5-[(2,4-dimethoxyphenyl)methylcarbamoyl]-2,3-dimethylindol-1-yl]methyl]phenyl]benzoic acid (CID 157216418) is tert-butyl 2-[4-[[5-[(2,4-dimethoxyphenyl)methylcarbamoyl]-2,3-dimethylindol-1-yl]methyl]phenyl]benzoate;2-[4-[[5-[(2,4-dimethoxyphenyl)methylcarbamoyl]-2,3-dimethylindol-1-yl]methyl]phenyl]benzoic acid.
What is the SMILES notation for tert-butyl 2-[4-[[5-[(2,4-dimethoxyphenyl)methylcarbamoyl]-2,3-dimethylindol-1-yl]methyl]phenyl]benzoate;2-[4-[[5-[(2,4-dimethoxyphenyl)methylcarbamoyl]-2,3-dimethylindol-1-yl]methyl]phenyl]benzoic acid?
The canonical SMILES for tert-butyl 2-[4-[[5-[(2,4-dimethoxyphenyl)methylcarbamoyl]-2,3-dimethylindol-1-yl]methyl]phenyl]benzoate;2-[4-[[5-[(2,4-dimethoxyphenyl)methylcarbamoyl]-2,3-dimethylindol-1-yl]methyl]phenyl]benzoic acid is COc1ccc(CNC(=O)c2ccc3c(c2)c(C)c(C)n3Cc2ccc(-c3ccccc3C(=O)O)cc2)c(OC)c1.COc1ccc(CNC(=O)c2ccc3c(c2)c(C)c(C)n3Cc2ccc(-c3ccccc3C(=O)OC(C)(C)C)cc2)c(OC)c1.
What is the InChIKey of tert-butyl 2-[4-[[5-[(2,4-dimethoxyphenyl)methylcarbamoyl]-2,3-dimethylindol-1-yl]methyl]phenyl]benzoate;2-[4-[[5-[(2,4-dimethoxyphenyl)methylcarbamoyl]-2,3-dimethylindol-1-yl]methyl]phenyl]benzoic acid?
The InChIKey is ASLWDGWVKASXTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H40N2O5.C34H32N2O5/c1-24-25(2)40(23-26-12-14-27(15-13-26)31-10-8-9-11-32(31)37(42)45-38(3,4)5)34-19-17-28(20-33(24)34)36(41)39-22-29-16-18-30(43-6)21-35(29)44-7;1-21-22(2)36(20-23-9-11-24(12-10-23)28-7-5-6-8-29(28)34(38)39)31-16-14-25(17-30(21)31)33(37)35-19-26-13-15-27(40-3)18-32(26)41-4/h8-21H,22-23H2,1-7H3,(H,39,41);5-18H,19-20H2,1-4H3,(H,35,37)(H,38,39).
What are the key properties of tert-butyl 2-[4-[[5-[(2,4-dimethoxyphenyl)methylcarbamoyl]-2,3-dimethylindol-1-yl]methyl]phenyl]benzoate;2-[4-[[5-[(2,4-dimethoxyphenyl)methylcarbamoyl]-2,3-dimethylindol-1-yl]methyl]phenyl]benzoic acid?
tert-butyl 2-[4-[[5-[(2,4-dimethoxyphenyl)methylcarbamoyl]-2,3-dimethylindol-1-yl]methyl]phenyl]benzoate;2-[4-[[5-[(2,4-dimethoxyphenyl)methylcarbamoyl]-2,3-dimethylindol-1-yl]methyl]phenyl]benzoic acid has a molecular weight of 1153.39 g/mol, XLogP of 14.49, 18 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[4-[[5-[(2,4-dimethoxyphenyl)methylcarbamoyl]-2,3-dimethylindol-1-yl]methyl]phenyl]benzoate;2-[4-[[5-[(2,4-dimethoxyphenyl)methylcarbamoyl]-2,3-dimethylindol-1-yl]methyl]phenyl]benzoic acid is sourced from PubChem (CID 157216418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).