2-[3-(3H-benzo[e]indazol-7-yl)propanoylamino]benzoic acid

C21H17N3O3 — CID 11646179

IUPAC2-[3-(3H-benzo[e]indazol-7-yl)propanoylamino]benzoic acid
SMILESO=C(CCc1ccc2c(ccc3[nH]ncc32)c1)Nc1ccccc1C(=O)O
InChIInChI=1S/C21H17N3O3/c25-20(23-18-4-2-1-3-16(18)21(26)27)10-6-13-5-8-15-14(11-13)7-9-19-17(15)12-22-24-19/h1-5,7-9,11-12H,6,10H2,(H,22,24)(H,23,25)(H,26,27)
InChIKeyHXOZLHWVDHLHIQ-UHFFFAOYSA-N
MW359.39 g/mol
LogP3.99
Rot. Bonds5

About 2-[3-(3H-benzo[e]indazol-7-yl)propanoylamino]benzoic acid

2-[3-(3H-benzo[e]indazol-7-yl)propanoylamino]benzoic acid (PubChem CID 11646179) has the molecular formula C21H17N3O3 and a molecular weight of 359.39 g/mol. Its IUPAC name is 2-[3-(3H-benzo[e]indazol-7-yl)propanoylamino]benzoic acid.

Molecular Properties

Compound Name2-[3-(3H-benzo[e]indazol-7-yl)propanoylamino]benzoic acid
PubChem CID11646179
Molecular FormulaC21H17N3O3
Molecular Weight359.39 g/mol
Exact Mass359.13
IUPAC Name2-[3-(3H-benzo[e]indazol-7-yl)propanoylamino]benzoic acid
SMILESO=C(CCc1ccc2c(ccc3[nH]ncc32)c1)Nc1ccccc1C(=O)O
InChIInChI=1S/C21H17N3O3/c25-20(23-18-4-2-1-3-16(18)21(26)27)10-6-13-5-8-15-14(11-13)7-9-19-17(15)12-22-24-19/h1-5,7-9,11-12H,6,10H2,(H,22,24)(H,23,25)(H,26,27)
InChIKeyHXOZLHWVDHLHIQ-UHFFFAOYSA-N
XLogP3.99
TPSA95.08 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.39
LogP ≤ 53.99
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[3-(3H-benzo[e]indazol-7-yl)propanoylamino]benzoic acid?
The IUPAC name of 2-[3-(3H-benzo[e]indazol-7-yl)propanoylamino]benzoic acid (CID 11646179) is 2-[3-(3H-benzo[e]indazol-7-yl)propanoylamino]benzoic acid.
What is the SMILES notation for 2-[3-(3H-benzo[e]indazol-7-yl)propanoylamino]benzoic acid?
The canonical SMILES for 2-[3-(3H-benzo[e]indazol-7-yl)propanoylamino]benzoic acid is O=C(CCc1ccc2c(ccc3[nH]ncc32)c1)Nc1ccccc1C(=O)O.
What is the InChIKey of 2-[3-(3H-benzo[e]indazol-7-yl)propanoylamino]benzoic acid?
The InChIKey is HXOZLHWVDHLHIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17N3O3/c25-20(23-18-4-2-1-3-16(18)21(26)27)10-6-13-5-8-15-14(11-13)7-9-19-17(15)12-22-24-19/h1-5,7-9,11-12H,6,10H2,(H,22,24)(H,23,25)(H,26,27).
What are the key properties of 2-[3-(3H-benzo[e]indazol-7-yl)propanoylamino]benzoic acid?
2-[3-(3H-benzo[e]indazol-7-yl)propanoylamino]benzoic acid has a molecular weight of 359.39 g/mol, XLogP of 3.99, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(3H-benzo[e]indazol-7-yl)propanoylamino]benzoic acid is sourced from PubChem (CID 11646179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).