3-[4-(cyclopentylamino)-2-methyl-5-(1-methylindazol-5-yl)phenyl]propanoic acid

C23H27N3O2 — CID 71125077

IUPAC3-[4-(cyclopentylamino)-2-methyl-5-(1-methylindazol-5-yl)phenyl]propanoic acid
SMILESCc1cc(NC2CCCC2)c(-c2ccc3c(cnn3C)c2)cc1CCC(=O)O
InChIInChI=1S/C23H27N3O2/c1-15-11-21(25-19-5-3-4-6-19)20(13-16(15)8-10-23(27)28)17-7-9-22-18(12-17)14-24-26(22)2/h7,9,11-14,19,25H,3-6,8,10H2,1-2H3,(H,27,28)
InChIKeyNTNIOQFQSMJEMF-UHFFFAOYSA-N
MW377.49 g/mol
LogP4.92
Rot. Bonds6

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

3-[4-(cyclopentylamino)-2-methyl-5-(1-methylindazol-5-yl)phenyl]propanoic acid (PubChem CID 71125077) has the molecular formula C23H27N3O2 and a molecular weight of 377.49 g/mol. Its IUPAC name is 3-[4-(cyclopentylamino)-2-methyl-5-(1-methylindazol-5-yl)phenyl]propanoic acid.

Molecular Properties

Compound Name3-[4-(cyclopentylamino)-2-methyl-5-(1-methylindazol-5-yl)phenyl]propanoic acid
PubChem CID71125077
Molecular FormulaC23H27N3O2
Molecular Weight377.49 g/mol
Exact Mass377.21
IUPAC Name3-[4-(cyclopentylamino)-2-methyl-5-(1-methylindazol-5-yl)phenyl]propanoic acid
SMILESCc1cc(NC2CCCC2)c(-c2ccc3c(cnn3C)c2)cc1CCC(=O)O
InChIInChI=1S/C23H27N3O2/c1-15-11-21(25-19-5-3-4-6-19)20(13-16(15)8-10-23(27)28)17-7-9-22-18(12-17)14-24-26(22)2/h7,9,11-14,19,25H,3-6,8,10H2,1-2H3,(H,27,28)
InChIKeyNTNIOQFQSMJEMF-UHFFFAOYSA-N
XLogP4.92
TPSA67.15 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.49
LogP ≤ 54.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[4-(cyclopentylamino)-2-methyl-5-(1-methylindazol-5-yl)phenyl]propanoic acid?
The IUPAC name of 3-[4-(cyclopentylamino)-2-methyl-5-(1-methylindazol-5-yl)phenyl]propanoic acid (CID 71125077) is 3-[4-(cyclopentylamino)-2-methyl-5-(1-methylindazol-5-yl)phenyl]propanoic acid.
What is the SMILES notation for 3-[4-(cyclopentylamino)-2-methyl-5-(1-methylindazol-5-yl)phenyl]propanoic acid?
The canonical SMILES for 3-[4-(cyclopentylamino)-2-methyl-5-(1-methylindazol-5-yl)phenyl]propanoic acid is Cc1cc(NC2CCCC2)c(-c2ccc3c(cnn3C)c2)cc1CCC(=O)O.
What is the InChIKey of 3-[4-(cyclopentylamino)-2-methyl-5-(1-methylindazol-5-yl)phenyl]propanoic acid?
The InChIKey is NTNIOQFQSMJEMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N3O2/c1-15-11-21(25-19-5-3-4-6-19)20(13-16(15)8-10-23(27)28)17-7-9-22-18(12-17)14-24-26(22)2/h7,9,11-14,19,25H,3-6,8,10H2,1-2H3,(H,27,28).
What are the key properties of 3-[4-(cyclopentylamino)-2-methyl-5-(1-methylindazol-5-yl)phenyl]propanoic acid?
3-[4-(cyclopentylamino)-2-methyl-5-(1-methylindazol-5-yl)phenyl]propanoic acid has a molecular weight of 377.49 g/mol, XLogP of 4.92, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(cyclopentylamino)-2-methyl-5-(1-methylindazol-5-yl)phenyl]propanoic acid is sourced from PubChem (CID 71125077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).