4-[[1-benzhydryl-5-(cyclopentyloxycarbonylamino)indol-3-yl]methyl]benzoic acid

C35H32N2O4 — CID 18373332

IUPAC4-[[1-benzhydryl-5-(cyclopentyloxycarbonylamino)indol-3-yl]methyl]benzoic acid
SMILESO=C(Nc1ccc2c(c1)c(Cc1ccc(C(=O)O)cc1)cn2C(c1ccccc1)c1ccccc1)OC1CCCC1
InChIInChI=1S/C35H32N2O4/c38-34(39)27-17-15-24(16-18-27)21-28-23-37(33(25-9-3-1-4-10-25)26-11-5-2-6-12-26)32-20-19-29(22-31(28)32)36-35(40)41-30-13-7-8-14-30/h1-6,9-12,15-20,22-23,30,33H,7-8,13-14,21H2,(H,36,40)(H,38,39)
InChIKeyLXEUBAJZKOIRMT-UHFFFAOYSA-N
MW544.65 g/mol
LogP8.06
Rot. Bonds8

About 4-[[1-benzhydryl-5-(cyclopentyloxycarbonylamino)indol-3-yl]methyl]benzoic acid

4-[[1-benzhydryl-5-(cyclopentyloxycarbonylamino)indol-3-yl]methyl]benzoic acid (PubChem CID 18373332) has the molecular formula C35H32N2O4 and a molecular weight of 544.65 g/mol. Its IUPAC name is 4-[[1-benzhydryl-5-(cyclopentyloxycarbonylamino)indol-3-yl]methyl]benzoic acid.

Molecular Properties

Compound Name4-[[1-benzhydryl-5-(cyclopentyloxycarbonylamino)indol-3-yl]methyl]benzoic acid
PubChem CID18373332
Molecular FormulaC35H32N2O4
Molecular Weight544.65 g/mol
Exact Mass544.24
IUPAC Name4-[[1-benzhydryl-5-(cyclopentyloxycarbonylamino)indol-3-yl]methyl]benzoic acid
SMILESO=C(Nc1ccc2c(c1)c(Cc1ccc(C(=O)O)cc1)cn2C(c1ccccc1)c1ccccc1)OC1CCCC1
InChIInChI=1S/C35H32N2O4/c38-34(39)27-17-15-24(16-18-27)21-28-23-37(33(25-9-3-1-4-10-25)26-11-5-2-6-12-26)32-20-19-29(22-31(28)32)36-35(40)41-30-13-7-8-14-30/h1-6,9-12,15-20,22-23,30,33H,7-8,13-14,21H2,(H,36,40)(H,38,39)
InChIKeyLXEUBAJZKOIRMT-UHFFFAOYSA-N
XLogP8.06
TPSA80.56 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500544.65
LogP ≤ 58.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[[1-benzhydryl-5-(cyclopentyloxycarbonylamino)indol-3-yl]methyl]benzoic acid?
The IUPAC name of 4-[[1-benzhydryl-5-(cyclopentyloxycarbonylamino)indol-3-yl]methyl]benzoic acid (CID 18373332) is 4-[[1-benzhydryl-5-(cyclopentyloxycarbonylamino)indol-3-yl]methyl]benzoic acid.
What is the SMILES notation for 4-[[1-benzhydryl-5-(cyclopentyloxycarbonylamino)indol-3-yl]methyl]benzoic acid?
The canonical SMILES for 4-[[1-benzhydryl-5-(cyclopentyloxycarbonylamino)indol-3-yl]methyl]benzoic acid is O=C(Nc1ccc2c(c1)c(Cc1ccc(C(=O)O)cc1)cn2C(c1ccccc1)c1ccccc1)OC1CCCC1.
What is the InChIKey of 4-[[1-benzhydryl-5-(cyclopentyloxycarbonylamino)indol-3-yl]methyl]benzoic acid?
The InChIKey is LXEUBAJZKOIRMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H32N2O4/c38-34(39)27-17-15-24(16-18-27)21-28-23-37(33(25-9-3-1-4-10-25)26-11-5-2-6-12-26)32-20-19-29(22-31(28)32)36-35(40)41-30-13-7-8-14-30/h1-6,9-12,15-20,22-23,30,33H,7-8,13-14,21H2,(H,36,40)(H,38,39).
What are the key properties of 4-[[1-benzhydryl-5-(cyclopentyloxycarbonylamino)indol-3-yl]methyl]benzoic acid?
4-[[1-benzhydryl-5-(cyclopentyloxycarbonylamino)indol-3-yl]methyl]benzoic acid has a molecular weight of 544.65 g/mol, XLogP of 8.06, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[1-benzhydryl-5-(cyclopentyloxycarbonylamino)indol-3-yl]methyl]benzoic acid is sourced from PubChem (CID 18373332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).