4-[3-carbamoyl-8-[(2-chlorobenzoyl)amino]-4,5-dihydrobenzo[g]indazol-1-yl]benzoic acid

C26H19ClN4O4 — CID 22291495

IUPAC4-[3-carbamoyl-8-[(2-chlorobenzoyl)amino]-4,5-dihydrobenzo[g]indazol-1-yl]benzoic acid
SMILESNC(=O)c1nn(-c2ccc(C(=O)O)cc2)c2c1CCc1ccc(NC(=O)c3ccccc3Cl)cc1-2
InChIInChI=1S/C26H19ClN4O4/c27-21-4-2-1-3-18(21)25(33)29-16-9-5-14-8-12-19-22(24(28)32)30-31(23(19)20(14)13-16)17-10-6-15(7-11-17)26(34)35/h1-7,9-11,13H,8,12H2,(H2,28,32)(H,29,33)(H,34,35)
InChIKeyIGPXWWIQHIWCIW-UHFFFAOYSA-N
MW486.92 g/mol
LogP4.34
Rot. Bonds5

About 4-[3-carbamoyl-8-[(2-chlorobenzoyl)amino]-4,5-dihydrobenzo[g]indazol-1-yl]benzoic acid

4-[3-carbamoyl-8-[(2-chlorobenzoyl)amino]-4,5-dihydrobenzo[g]indazol-1-yl]benzoic acid (PubChem CID 22291495) has the molecular formula C26H19ClN4O4 and a molecular weight of 486.92 g/mol. Its IUPAC name is 4-[3-carbamoyl-8-[(2-chlorobenzoyl)amino]-4,5-dihydrobenzo[g]indazol-1-yl]benzoic acid.

Molecular Properties

Compound Name4-[3-carbamoyl-8-[(2-chlorobenzoyl)amino]-4,5-dihydrobenzo[g]indazol-1-yl]benzoic acid
PubChem CID22291495
Molecular FormulaC26H19ClN4O4
Molecular Weight486.92 g/mol
Exact Mass486.11
IUPAC Name4-[3-carbamoyl-8-[(2-chlorobenzoyl)amino]-4,5-dihydrobenzo[g]indazol-1-yl]benzoic acid
SMILESNC(=O)c1nn(-c2ccc(C(=O)O)cc2)c2c1CCc1ccc(NC(=O)c3ccccc3Cl)cc1-2
InChIInChI=1S/C26H19ClN4O4/c27-21-4-2-1-3-18(21)25(33)29-16-9-5-14-8-12-19-22(24(28)32)30-31(23(19)20(14)13-16)17-10-6-15(7-11-17)26(34)35/h1-7,9-11,13H,8,12H2,(H2,28,32)(H,29,33)(H,34,35)
InChIKeyIGPXWWIQHIWCIW-UHFFFAOYSA-N
XLogP4.34
TPSA127.31 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.92
LogP ≤ 54.34
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[3-carbamoyl-8-[(2-chlorobenzoyl)amino]-4,5-dihydrobenzo[g]indazol-1-yl]benzoic acid?
The IUPAC name of 4-[3-carbamoyl-8-[(2-chlorobenzoyl)amino]-4,5-dihydrobenzo[g]indazol-1-yl]benzoic acid (CID 22291495) is 4-[3-carbamoyl-8-[(2-chlorobenzoyl)amino]-4,5-dihydrobenzo[g]indazol-1-yl]benzoic acid.
What is the SMILES notation for 4-[3-carbamoyl-8-[(2-chlorobenzoyl)amino]-4,5-dihydrobenzo[g]indazol-1-yl]benzoic acid?
The canonical SMILES for 4-[3-carbamoyl-8-[(2-chlorobenzoyl)amino]-4,5-dihydrobenzo[g]indazol-1-yl]benzoic acid is NC(=O)c1nn(-c2ccc(C(=O)O)cc2)c2c1CCc1ccc(NC(=O)c3ccccc3Cl)cc1-2.
What is the InChIKey of 4-[3-carbamoyl-8-[(2-chlorobenzoyl)amino]-4,5-dihydrobenzo[g]indazol-1-yl]benzoic acid?
The InChIKey is IGPXWWIQHIWCIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H19ClN4O4/c27-21-4-2-1-3-18(21)25(33)29-16-9-5-14-8-12-19-22(24(28)32)30-31(23(19)20(14)13-16)17-10-6-15(7-11-17)26(34)35/h1-7,9-11,13H,8,12H2,(H2,28,32)(H,29,33)(H,34,35).
What are the key properties of 4-[3-carbamoyl-8-[(2-chlorobenzoyl)amino]-4,5-dihydrobenzo[g]indazol-1-yl]benzoic acid?
4-[3-carbamoyl-8-[(2-chlorobenzoyl)amino]-4,5-dihydrobenzo[g]indazol-1-yl]benzoic acid has a molecular weight of 486.92 g/mol, XLogP of 4.34, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-carbamoyl-8-[(2-chlorobenzoyl)amino]-4,5-dihydrobenzo[g]indazol-1-yl]benzoic acid is sourced from PubChem (CID 22291495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).