3-[4-[(4-butoxybenzoyl)amino]-5-(1H-indazol-5-yl)-2-methylphenyl]propanoic acid

C28H29N3O4 — CID 44511733

IUPAC3-[4-[(4-butoxybenzoyl)amino]-5-(1H-indazol-5-yl)-2-methylphenyl]propanoic acid
SMILESCCCCOc1ccc(C(=O)Nc2cc(C)c(CCC(=O)O)cc2-c2ccc3[nH]ncc3c2)cc1
InChIInChI=1S/C28H29N3O4/c1-3-4-13-35-23-9-5-19(6-10-23)28(34)30-26-14-18(2)20(8-12-27(32)33)16-24(26)21-7-11-25-22(15-21)17-29-31-25/h5-7,9-11,14-17H,3-4,8,12-13H2,1-2H3,(H,29,31)(H,30,34)(H,32,33)
InChIKeyAXRAGZSCSXJZHS-UHFFFAOYSA-N
MW471.56 g/mol
LogP5.99
Rot. Bonds10

About 3-[4-[(4-butoxybenzoyl)amino]-5-(1H-indazol-5-yl)-2-methylphenyl]propanoic acid

3-[4-[(4-butoxybenzoyl)amino]-5-(1H-indazol-5-yl)-2-methylphenyl]propanoic acid (PubChem CID 44511733) has the molecular formula C28H29N3O4 and a molecular weight of 471.56 g/mol. Its IUPAC name is 3-[4-[(4-butoxybenzoyl)amino]-5-(1H-indazol-5-yl)-2-methylphenyl]propanoic acid.

Molecular Properties

Compound Name3-[4-[(4-butoxybenzoyl)amino]-5-(1H-indazol-5-yl)-2-methylphenyl]propanoic acid
PubChem CID44511733
Molecular FormulaC28H29N3O4
Molecular Weight471.56 g/mol
Exact Mass471.22
IUPAC Name3-[4-[(4-butoxybenzoyl)amino]-5-(1H-indazol-5-yl)-2-methylphenyl]propanoic acid
SMILESCCCCOc1ccc(C(=O)Nc2cc(C)c(CCC(=O)O)cc2-c2ccc3[nH]ncc3c2)cc1
InChIInChI=1S/C28H29N3O4/c1-3-4-13-35-23-9-5-19(6-10-23)28(34)30-26-14-18(2)20(8-12-27(32)33)16-24(26)21-7-11-25-22(15-21)17-29-31-25/h5-7,9-11,14-17H,3-4,8,12-13H2,1-2H3,(H,29,31)(H,30,34)(H,32,33)
InChIKeyAXRAGZSCSXJZHS-UHFFFAOYSA-N
XLogP5.99
TPSA104.31 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500471.56
LogP ≤ 55.99
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[(4-butoxybenzoyl)amino]-5-(1H-indazol-5-yl)-2-methylphenyl]propanoic acid?
The IUPAC name of 3-[4-[(4-butoxybenzoyl)amino]-5-(1H-indazol-5-yl)-2-methylphenyl]propanoic acid (CID 44511733) is 3-[4-[(4-butoxybenzoyl)amino]-5-(1H-indazol-5-yl)-2-methylphenyl]propanoic acid.
What is the SMILES notation for 3-[4-[(4-butoxybenzoyl)amino]-5-(1H-indazol-5-yl)-2-methylphenyl]propanoic acid?
The canonical SMILES for 3-[4-[(4-butoxybenzoyl)amino]-5-(1H-indazol-5-yl)-2-methylphenyl]propanoic acid is CCCCOc1ccc(C(=O)Nc2cc(C)c(CCC(=O)O)cc2-c2ccc3[nH]ncc3c2)cc1.
What is the InChIKey of 3-[4-[(4-butoxybenzoyl)amino]-5-(1H-indazol-5-yl)-2-methylphenyl]propanoic acid?
The InChIKey is AXRAGZSCSXJZHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29N3O4/c1-3-4-13-35-23-9-5-19(6-10-23)28(34)30-26-14-18(2)20(8-12-27(32)33)16-24(26)21-7-11-25-22(15-21)17-29-31-25/h5-7,9-11,14-17H,3-4,8,12-13H2,1-2H3,(H,29,31)(H,30,34)(H,32,33).
What are the key properties of 3-[4-[(4-butoxybenzoyl)amino]-5-(1H-indazol-5-yl)-2-methylphenyl]propanoic acid?
3-[4-[(4-butoxybenzoyl)amino]-5-(1H-indazol-5-yl)-2-methylphenyl]propanoic acid has a molecular weight of 471.56 g/mol, XLogP of 5.99, 10 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[(4-butoxybenzoyl)amino]-5-(1H-indazol-5-yl)-2-methylphenyl]propanoic acid is sourced from PubChem (CID 44511733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).