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

C27H26ClN3O4 — CID 44511801

IUPAC3-[4-[(4-butoxybenzoyl)amino]-2-chloro-5-(1H-indazol-5-yl)phenyl]propanoic acid
SMILESCCCCOc1ccc(C(=O)Nc2cc(Cl)c(CCC(=O)O)cc2-c2ccc3[nH]ncc3c2)cc1
InChIInChI=1S/C27H26ClN3O4/c1-2-3-12-35-21-8-4-17(5-9-21)27(34)30-25-15-23(28)19(7-11-26(32)33)14-22(25)18-6-10-24-20(13-18)16-29-31-24/h4-6,8-10,13-16H,2-3,7,11-12H2,1H3,(H,29,31)(H,30,34)(H,32,33)
InChIKeySIYDJXKUDNRLFN-UHFFFAOYSA-N
MW491.98 g/mol
LogP6.33
Rot. Bonds10

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

3-[4-[(4-butoxybenzoyl)amino]-2-chloro-5-(1H-indazol-5-yl)phenyl]propanoic acid (PubChem CID 44511801) has the molecular formula C27H26ClN3O4 and a molecular weight of 491.98 g/mol. Its IUPAC name is 3-[4-[(4-butoxybenzoyl)amino]-2-chloro-5-(1H-indazol-5-yl)phenyl]propanoic acid.

Molecular Properties

Compound Name3-[4-[(4-butoxybenzoyl)amino]-2-chloro-5-(1H-indazol-5-yl)phenyl]propanoic acid
PubChem CID44511801
Molecular FormulaC27H26ClN3O4
Molecular Weight491.98 g/mol
Exact Mass491.16
IUPAC Name3-[4-[(4-butoxybenzoyl)amino]-2-chloro-5-(1H-indazol-5-yl)phenyl]propanoic acid
SMILESCCCCOc1ccc(C(=O)Nc2cc(Cl)c(CCC(=O)O)cc2-c2ccc3[nH]ncc3c2)cc1
InChIInChI=1S/C27H26ClN3O4/c1-2-3-12-35-21-8-4-17(5-9-21)27(34)30-25-15-23(28)19(7-11-26(32)33)14-22(25)18-6-10-24-20(13-18)16-29-31-24/h4-6,8-10,13-16H,2-3,7,11-12H2,1H3,(H,29,31)(H,30,34)(H,32,33)
InChIKeySIYDJXKUDNRLFN-UHFFFAOYSA-N
XLogP6.33
TPSA104.31 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500491.98
LogP ≤ 56.33
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]-2-chloro-5-(1H-indazol-5-yl)phenyl]propanoic acid?
The IUPAC name of 3-[4-[(4-butoxybenzoyl)amino]-2-chloro-5-(1H-indazol-5-yl)phenyl]propanoic acid (CID 44511801) is 3-[4-[(4-butoxybenzoyl)amino]-2-chloro-5-(1H-indazol-5-yl)phenyl]propanoic acid.
What is the SMILES notation for 3-[4-[(4-butoxybenzoyl)amino]-2-chloro-5-(1H-indazol-5-yl)phenyl]propanoic acid?
The canonical SMILES for 3-[4-[(4-butoxybenzoyl)amino]-2-chloro-5-(1H-indazol-5-yl)phenyl]propanoic acid is CCCCOc1ccc(C(=O)Nc2cc(Cl)c(CCC(=O)O)cc2-c2ccc3[nH]ncc3c2)cc1.
What is the InChIKey of 3-[4-[(4-butoxybenzoyl)amino]-2-chloro-5-(1H-indazol-5-yl)phenyl]propanoic acid?
The InChIKey is SIYDJXKUDNRLFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26ClN3O4/c1-2-3-12-35-21-8-4-17(5-9-21)27(34)30-25-15-23(28)19(7-11-26(32)33)14-22(25)18-6-10-24-20(13-18)16-29-31-24/h4-6,8-10,13-16H,2-3,7,11-12H2,1H3,(H,29,31)(H,30,34)(H,32,33).
What are the key properties of 3-[4-[(4-butoxybenzoyl)amino]-2-chloro-5-(1H-indazol-5-yl)phenyl]propanoic acid?
3-[4-[(4-butoxybenzoyl)amino]-2-chloro-5-(1H-indazol-5-yl)phenyl]propanoic acid has a molecular weight of 491.98 g/mol, XLogP of 6.33, 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]-2-chloro-5-(1H-indazol-5-yl)phenyl]propanoic acid is sourced from PubChem (CID 44511801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).