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

C70H68N4O6 — CID 159868446

IUPAC2-[4-[[5-[benzyl(methyl)carbamoyl]-2,3-dimethylindol-1-yl]methyl]phenyl]benzoic acid;tert-butyl 2-[4-[[5-[benzyl(methyl)carbamoyl]-2,3-dimethylindol-1-yl]methyl]phenyl]benzoate
SMILESCc1c(C)n(Cc2ccc(-c3ccccc3C(=O)O)cc2)c2ccc(C(=O)N(C)Cc3ccccc3)cc12.Cc1c(C)n(Cc2ccc(-c3ccccc3C(=O)OC(C)(C)C)cc2)c2ccc(C(=O)N(C)Cc3ccccc3)cc12
InChIInChI=1S/C37H38N2O3.C33H30N2O3/c1-25-26(2)39(34-21-20-30(22-33(25)34)35(40)38(6)23-27-12-8-7-9-13-27)24-28-16-18-29(19-17-28)31-14-10-11-15-32(31)36(41)42-37(3,4)5;1-22-23(2)35(21-25-13-15-26(16-14-25)28-11-7-8-12-29(28)33(37)38)31-18-17-27(19-30(22)31)32(36)34(3)20-24-9-5-4-6-10-24/h7-22H,23-24H2,1-6H3;4-19H,20-21H2,1-3H3,(H,37,38)
InChIKeyNSAKFALOHHJLOH-UHFFFAOYSA-N
MW1061.34 g/mol
LogP15.14
Rot. Bonds14

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

2-[4-[[5-[benzyl(methyl)carbamoyl]-2,3-dimethylindol-1-yl]methyl]phenyl]benzoic acid;tert-butyl 2-[4-[[5-[benzyl(methyl)carbamoyl]-2,3-dimethylindol-1-yl]methyl]phenyl]benzoate (PubChem CID 159868446) has the molecular formula C70H68N4O6 and a molecular weight of 1061.34 g/mol. Its IUPAC name is 2-[4-[[5-[benzyl(methyl)carbamoyl]-2,3-dimethylindol-1-yl]methyl]phenyl]benzoic acid;tert-butyl 2-[4-[[5-[benzyl(methyl)carbamoyl]-2,3-dimethylindol-1-yl]methyl]phenyl]benzoate.

Molecular Properties

Compound Name2-[4-[[5-[benzyl(methyl)carbamoyl]-2,3-dimethylindol-1-yl]methyl]phenyl]benzoic acid;tert-butyl 2-[4-[[5-[benzyl(methyl)carbamoyl]-2,3-dimethylindol-1-yl]methyl]phenyl]benzoate
PubChem CID159868446
Molecular FormulaC70H68N4O6
Molecular Weight1061.34 g/mol
Exact Mass1060.51
IUPAC Name2-[4-[[5-[benzyl(methyl)carbamoyl]-2,3-dimethylindol-1-yl]methyl]phenyl]benzoic acid;tert-butyl 2-[4-[[5-[benzyl(methyl)carbamoyl]-2,3-dimethylindol-1-yl]methyl]phenyl]benzoate
SMILESCc1c(C)n(Cc2ccc(-c3ccccc3C(=O)O)cc2)c2ccc(C(=O)N(C)Cc3ccccc3)cc12.Cc1c(C)n(Cc2ccc(-c3ccccc3C(=O)OC(C)(C)C)cc2)c2ccc(C(=O)N(C)Cc3ccccc3)cc12
InChIInChI=1S/C37H38N2O3.C33H30N2O3/c1-25-26(2)39(34-21-20-30(22-33(25)34)35(40)38(6)23-27-12-8-7-9-13-27)24-28-16-18-29(19-17-28)31-14-10-11-15-32(31)36(41)42-37(3,4)5;1-22-23(2)35(21-25-13-15-26(16-14-25)28-11-7-8-12-29(28)33(37)38)31-18-17-27(19-30(22)31)32(36)34(3)20-24-9-5-4-6-10-24/h7-22H,23-24H2,1-6H3;4-19H,20-21H2,1-3H3,(H,37,38)
InChIKeyNSAKFALOHHJLOH-UHFFFAOYSA-N
XLogP15.14
TPSA114.08 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms80
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001061.34
LogP ≤ 515.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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 2-[4-[[5-[benzyl(methyl)carbamoyl]-2,3-dimethylindol-1-yl]methyl]phenyl]benzoic acid;tert-butyl 2-[4-[[5-[benzyl(methyl)carbamoyl]-2,3-dimethylindol-1-yl]methyl]phenyl]benzoate?
The IUPAC name of 2-[4-[[5-[benzyl(methyl)carbamoyl]-2,3-dimethylindol-1-yl]methyl]phenyl]benzoic acid;tert-butyl 2-[4-[[5-[benzyl(methyl)carbamoyl]-2,3-dimethylindol-1-yl]methyl]phenyl]benzoate (CID 159868446) is 2-[4-[[5-[benzyl(methyl)carbamoyl]-2,3-dimethylindol-1-yl]methyl]phenyl]benzoic acid;tert-butyl 2-[4-[[5-[benzyl(methyl)carbamoyl]-2,3-dimethylindol-1-yl]methyl]phenyl]benzoate.
What is the SMILES notation for 2-[4-[[5-[benzyl(methyl)carbamoyl]-2,3-dimethylindol-1-yl]methyl]phenyl]benzoic acid;tert-butyl 2-[4-[[5-[benzyl(methyl)carbamoyl]-2,3-dimethylindol-1-yl]methyl]phenyl]benzoate?
The canonical SMILES for 2-[4-[[5-[benzyl(methyl)carbamoyl]-2,3-dimethylindol-1-yl]methyl]phenyl]benzoic acid;tert-butyl 2-[4-[[5-[benzyl(methyl)carbamoyl]-2,3-dimethylindol-1-yl]methyl]phenyl]benzoate is Cc1c(C)n(Cc2ccc(-c3ccccc3C(=O)O)cc2)c2ccc(C(=O)N(C)Cc3ccccc3)cc12.Cc1c(C)n(Cc2ccc(-c3ccccc3C(=O)OC(C)(C)C)cc2)c2ccc(C(=O)N(C)Cc3ccccc3)cc12.
What is the InChIKey of 2-[4-[[5-[benzyl(methyl)carbamoyl]-2,3-dimethylindol-1-yl]methyl]phenyl]benzoic acid;tert-butyl 2-[4-[[5-[benzyl(methyl)carbamoyl]-2,3-dimethylindol-1-yl]methyl]phenyl]benzoate?
The InChIKey is NSAKFALOHHJLOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H38N2O3.C33H30N2O3/c1-25-26(2)39(34-21-20-30(22-33(25)34)35(40)38(6)23-27-12-8-7-9-13-27)24-28-16-18-29(19-17-28)31-14-10-11-15-32(31)36(41)42-37(3,4)5;1-22-23(2)35(21-25-13-15-26(16-14-25)28-11-7-8-12-29(28)33(37)38)31-18-17-27(19-30(22)31)32(36)34(3)20-24-9-5-4-6-10-24/h7-22H,23-24H2,1-6H3;4-19H,20-21H2,1-3H3,(H,37,38).
What are the key properties of 2-[4-[[5-[benzyl(methyl)carbamoyl]-2,3-dimethylindol-1-yl]methyl]phenyl]benzoic acid;tert-butyl 2-[4-[[5-[benzyl(methyl)carbamoyl]-2,3-dimethylindol-1-yl]methyl]phenyl]benzoate?
2-[4-[[5-[benzyl(methyl)carbamoyl]-2,3-dimethylindol-1-yl]methyl]phenyl]benzoic acid;tert-butyl 2-[4-[[5-[benzyl(methyl)carbamoyl]-2,3-dimethylindol-1-yl]methyl]phenyl]benzoate has a molecular weight of 1061.34 g/mol, XLogP of 15.14, 14 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[5-[benzyl(methyl)carbamoyl]-2,3-dimethylindol-1-yl]methyl]phenyl]benzoic acid;tert-butyl 2-[4-[[5-[benzyl(methyl)carbamoyl]-2,3-dimethylindol-1-yl]methyl]phenyl]benzoate is sourced from PubChem (CID 159868446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).