2-[(1-benzylindol-5-yl)amino]-5-cyclopentylbenzoic acid

C27H26N2O2 — CID 90153225

IUPAC2-[(1-benzylindol-5-yl)amino]-5-cyclopentylbenzoic acid
SMILESO=C(O)c1cc(C2CCCC2)ccc1Nc1ccc2c(ccn2Cc2ccccc2)c1
InChIInChI=1S/C27H26N2O2/c30-27(31)24-17-21(20-8-4-5-9-20)10-12-25(24)28-23-11-13-26-22(16-23)14-15-29(26)18-19-6-2-1-3-7-19/h1-3,6-7,10-17,20,28H,4-5,8-9,18H2,(H,30,31)
InChIKeyIXSHPANUTBQPSI-UHFFFAOYSA-N
MW410.52 g/mol
LogP6.79
Rot. Bonds6

About 2-[(1-benzylindol-5-yl)amino]-5-cyclopentylbenzoic acid

2-[(1-benzylindol-5-yl)amino]-5-cyclopentylbenzoic acid (PubChem CID 90153225) has the molecular formula C27H26N2O2 and a molecular weight of 410.52 g/mol. Its IUPAC name is 2-[(1-benzylindol-5-yl)amino]-5-cyclopentylbenzoic acid.

Molecular Properties

Compound Name2-[(1-benzylindol-5-yl)amino]-5-cyclopentylbenzoic acid
PubChem CID90153225
Molecular FormulaC27H26N2O2
Molecular Weight410.52 g/mol
Exact Mass410.20
IUPAC Name2-[(1-benzylindol-5-yl)amino]-5-cyclopentylbenzoic acid
SMILESO=C(O)c1cc(C2CCCC2)ccc1Nc1ccc2c(ccn2Cc2ccccc2)c1
InChIInChI=1S/C27H26N2O2/c30-27(31)24-17-21(20-8-4-5-9-20)10-12-25(24)28-23-11-13-26-22(16-23)14-15-29(26)18-19-6-2-1-3-7-19/h1-3,6-7,10-17,20,28H,4-5,8-9,18H2,(H,30,31)
InChIKeyIXSHPANUTBQPSI-UHFFFAOYSA-N
XLogP6.79
TPSA54.26 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500410.52
LogP ≤ 56.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[(1-benzylindol-5-yl)amino]-5-cyclopentylbenzoic acid?
The IUPAC name of 2-[(1-benzylindol-5-yl)amino]-5-cyclopentylbenzoic acid (CID 90153225) is 2-[(1-benzylindol-5-yl)amino]-5-cyclopentylbenzoic acid.
What is the SMILES notation for 2-[(1-benzylindol-5-yl)amino]-5-cyclopentylbenzoic acid?
The canonical SMILES for 2-[(1-benzylindol-5-yl)amino]-5-cyclopentylbenzoic acid is O=C(O)c1cc(C2CCCC2)ccc1Nc1ccc2c(ccn2Cc2ccccc2)c1.
What is the InChIKey of 2-[(1-benzylindol-5-yl)amino]-5-cyclopentylbenzoic acid?
The InChIKey is IXSHPANUTBQPSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26N2O2/c30-27(31)24-17-21(20-8-4-5-9-20)10-12-25(24)28-23-11-13-26-22(16-23)14-15-29(26)18-19-6-2-1-3-7-19/h1-3,6-7,10-17,20,28H,4-5,8-9,18H2,(H,30,31).
What are the key properties of 2-[(1-benzylindol-5-yl)amino]-5-cyclopentylbenzoic acid?
2-[(1-benzylindol-5-yl)amino]-5-cyclopentylbenzoic acid has a molecular weight of 410.52 g/mol, XLogP of 6.79, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1-benzylindol-5-yl)amino]-5-cyclopentylbenzoic acid is sourced from PubChem (CID 90153225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).