2-[4-[[5-(2-phenylbutanoylamino)-2-propylindol-1-yl]methyl]phenyl]benzoic acid

C35H34N2O3 — CID 46233070

IUPAC2-[4-[[5-(2-phenylbutanoylamino)-2-propylindol-1-yl]methyl]phenyl]benzoic acid
SMILESCCCc1cc2cc(NC(=O)C(CC)c3ccccc3)ccc2n1Cc1ccc(-c2ccccc2C(=O)O)cc1
InChIInChI=1S/C35H34N2O3/c1-3-10-29-22-27-21-28(36-34(38)30(4-2)25-11-6-5-7-12-25)19-20-33(27)37(29)23-24-15-17-26(18-16-24)31-13-8-9-14-32(31)35(39)40/h5-9,11-22,30H,3-4,10,23H2,1-2H3,(H,36,38)(H,39,40)
InChIKeyWRKLSZQCSKSDIC-UHFFFAOYSA-N
MW530.67 g/mol
LogP8.14
Rot. Bonds10

About 2-[4-[[5-(2-phenylbutanoylamino)-2-propylindol-1-yl]methyl]phenyl]benzoic acid

2-[4-[[5-(2-phenylbutanoylamino)-2-propylindol-1-yl]methyl]phenyl]benzoic acid (PubChem CID 46233070) has the molecular formula C35H34N2O3 and a molecular weight of 530.67 g/mol. Its IUPAC name is 2-[4-[[5-(2-phenylbutanoylamino)-2-propylindol-1-yl]methyl]phenyl]benzoic acid.

Molecular Properties

Compound Name2-[4-[[5-(2-phenylbutanoylamino)-2-propylindol-1-yl]methyl]phenyl]benzoic acid
PubChem CID46233070
Molecular FormulaC35H34N2O3
Molecular Weight530.67 g/mol
Exact Mass530.26
IUPAC Name2-[4-[[5-(2-phenylbutanoylamino)-2-propylindol-1-yl]methyl]phenyl]benzoic acid
SMILESCCCc1cc2cc(NC(=O)C(CC)c3ccccc3)ccc2n1Cc1ccc(-c2ccccc2C(=O)O)cc1
InChIInChI=1S/C35H34N2O3/c1-3-10-29-22-27-21-28(36-34(38)30(4-2)25-11-6-5-7-12-25)19-20-33(27)37(29)23-24-15-17-26(18-16-24)31-13-8-9-14-32(31)35(39)40/h5-9,11-22,30H,3-4,10,23H2,1-2H3,(H,36,38)(H,39,40)
InChIKeyWRKLSZQCSKSDIC-UHFFFAOYSA-N
XLogP8.14
TPSA71.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500530.67
LogP ≤ 58.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[[5-(2-phenylbutanoylamino)-2-propylindol-1-yl]methyl]phenyl]benzoic acid?
The IUPAC name of 2-[4-[[5-(2-phenylbutanoylamino)-2-propylindol-1-yl]methyl]phenyl]benzoic acid (CID 46233070) is 2-[4-[[5-(2-phenylbutanoylamino)-2-propylindol-1-yl]methyl]phenyl]benzoic acid.
What is the SMILES notation for 2-[4-[[5-(2-phenylbutanoylamino)-2-propylindol-1-yl]methyl]phenyl]benzoic acid?
The canonical SMILES for 2-[4-[[5-(2-phenylbutanoylamino)-2-propylindol-1-yl]methyl]phenyl]benzoic acid is CCCc1cc2cc(NC(=O)C(CC)c3ccccc3)ccc2n1Cc1ccc(-c2ccccc2C(=O)O)cc1.
What is the InChIKey of 2-[4-[[5-(2-phenylbutanoylamino)-2-propylindol-1-yl]methyl]phenyl]benzoic acid?
The InChIKey is WRKLSZQCSKSDIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H34N2O3/c1-3-10-29-22-27-21-28(36-34(38)30(4-2)25-11-6-5-7-12-25)19-20-33(27)37(29)23-24-15-17-26(18-16-24)31-13-8-9-14-32(31)35(39)40/h5-9,11-22,30H,3-4,10,23H2,1-2H3,(H,36,38)(H,39,40).
What are the key properties of 2-[4-[[5-(2-phenylbutanoylamino)-2-propylindol-1-yl]methyl]phenyl]benzoic acid?
2-[4-[[5-(2-phenylbutanoylamino)-2-propylindol-1-yl]methyl]phenyl]benzoic acid has a molecular weight of 530.67 g/mol, XLogP of 8.14, 10 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[5-(2-phenylbutanoylamino)-2-propylindol-1-yl]methyl]phenyl]benzoic acid is sourced from PubChem (CID 46233070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).