2-[4-[[5-(cyclopentylcarbamoyl)-3-methylindazol-1-yl]methyl]phenyl]benzoic acid

C28H27N3O3 — CID 71576894

IUPAC2-[4-[[5-(cyclopentylcarbamoyl)-3-methylindazol-1-yl]methyl]phenyl]benzoic acid
SMILESCc1nn(Cc2ccc(-c3ccccc3C(=O)O)cc2)c2ccc(C(=O)NC3CCCC3)cc12
InChIInChI=1S/C28H27N3O3/c1-18-25-16-21(27(32)29-22-6-2-3-7-22)14-15-26(25)31(30-18)17-19-10-12-20(13-11-19)23-8-4-5-9-24(23)28(33)34/h4-5,8-16,22H,2-3,6-7,17H2,1H3,(H,29,32)(H,33,34)
InChIKeyKTNUIQHPJOGECW-UHFFFAOYSA-N
MW453.54 g/mol
LogP5.43
Rot. Bonds6

About 2-[4-[[5-(cyclopentylcarbamoyl)-3-methylindazol-1-yl]methyl]phenyl]benzoic acid

2-[4-[[5-(cyclopentylcarbamoyl)-3-methylindazol-1-yl]methyl]phenyl]benzoic acid (PubChem CID 71576894) has the molecular formula C28H27N3O3 and a molecular weight of 453.54 g/mol. Its IUPAC name is 2-[4-[[5-(cyclopentylcarbamoyl)-3-methylindazol-1-yl]methyl]phenyl]benzoic acid.

Molecular Properties

Compound Name2-[4-[[5-(cyclopentylcarbamoyl)-3-methylindazol-1-yl]methyl]phenyl]benzoic acid
PubChem CID71576894
Molecular FormulaC28H27N3O3
Molecular Weight453.54 g/mol
Exact Mass453.21
IUPAC Name2-[4-[[5-(cyclopentylcarbamoyl)-3-methylindazol-1-yl]methyl]phenyl]benzoic acid
SMILESCc1nn(Cc2ccc(-c3ccccc3C(=O)O)cc2)c2ccc(C(=O)NC3CCCC3)cc12
InChIInChI=1S/C28H27N3O3/c1-18-25-16-21(27(32)29-22-6-2-3-7-22)14-15-26(25)31(30-18)17-19-10-12-20(13-11-19)23-8-4-5-9-24(23)28(33)34/h4-5,8-16,22H,2-3,6-7,17H2,1H3,(H,29,32)(H,33,34)
InChIKeyKTNUIQHPJOGECW-UHFFFAOYSA-N
XLogP5.43
TPSA84.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500453.54
LogP ≤ 55.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[[5-(cyclopentylcarbamoyl)-3-methylindazol-1-yl]methyl]phenyl]benzoic acid?
The IUPAC name of 2-[4-[[5-(cyclopentylcarbamoyl)-3-methylindazol-1-yl]methyl]phenyl]benzoic acid (CID 71576894) is 2-[4-[[5-(cyclopentylcarbamoyl)-3-methylindazol-1-yl]methyl]phenyl]benzoic acid.
What is the SMILES notation for 2-[4-[[5-(cyclopentylcarbamoyl)-3-methylindazol-1-yl]methyl]phenyl]benzoic acid?
The canonical SMILES for 2-[4-[[5-(cyclopentylcarbamoyl)-3-methylindazol-1-yl]methyl]phenyl]benzoic acid is Cc1nn(Cc2ccc(-c3ccccc3C(=O)O)cc2)c2ccc(C(=O)NC3CCCC3)cc12.
What is the InChIKey of 2-[4-[[5-(cyclopentylcarbamoyl)-3-methylindazol-1-yl]methyl]phenyl]benzoic acid?
The InChIKey is KTNUIQHPJOGECW-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27N3O3/c1-18-25-16-21(27(32)29-22-6-2-3-7-22)14-15-26(25)31(30-18)17-19-10-12-20(13-11-19)23-8-4-5-9-24(23)28(33)34/h4-5,8-16,22H,2-3,6-7,17H2,1H3,(H,29,32)(H,33,34).
What are the key properties of 2-[4-[[5-(cyclopentylcarbamoyl)-3-methylindazol-1-yl]methyl]phenyl]benzoic acid?
2-[4-[[5-(cyclopentylcarbamoyl)-3-methylindazol-1-yl]methyl]phenyl]benzoic acid has a molecular weight of 453.54 g/mol, XLogP of 5.43, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[5-(cyclopentylcarbamoyl)-3-methylindazol-1-yl]methyl]phenyl]benzoic acid is sourced from PubChem (CID 71576894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).