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

C32H23ClN4O4 — CID 22291460

IUPAC4-[4-[3-carbamoyl-8-[(2-chlorobenzoyl)amino]-4,5-dihydrobenzo[g]indazol-1-yl]phenyl]benzoic acid
SMILESNC(=O)c1nn(-c2ccc(-c3ccc(C(=O)O)cc3)cc2)c2c1CCc1ccc(NC(=O)c3ccccc3Cl)cc1-2
InChIInChI=1S/C32H23ClN4O4/c33-27-4-2-1-3-24(27)31(39)35-22-13-9-20-12-16-25-28(30(34)38)36-37(29(25)26(20)17-22)23-14-10-19(11-15-23)18-5-7-21(8-6-18)32(40)41/h1-11,13-15,17H,12,16H2,(H2,34,38)(H,35,39)(H,40,41)
InChIKeyPMBIQTOZNQPSTO-UHFFFAOYSA-N
MW563.01 g/mol
LogP6.01
Rot. Bonds6

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

4-[4-[3-carbamoyl-8-[(2-chlorobenzoyl)amino]-4,5-dihydrobenzo[g]indazol-1-yl]phenyl]benzoic acid (PubChem CID 22291460) has the molecular formula C32H23ClN4O4 and a molecular weight of 563.01 g/mol. Its IUPAC name is 4-[4-[3-carbamoyl-8-[(2-chlorobenzoyl)amino]-4,5-dihydrobenzo[g]indazol-1-yl]phenyl]benzoic acid.

Molecular Properties

Compound Name4-[4-[3-carbamoyl-8-[(2-chlorobenzoyl)amino]-4,5-dihydrobenzo[g]indazol-1-yl]phenyl]benzoic acid
PubChem CID22291460
Molecular FormulaC32H23ClN4O4
Molecular Weight563.01 g/mol
Exact Mass562.14
IUPAC Name4-[4-[3-carbamoyl-8-[(2-chlorobenzoyl)amino]-4,5-dihydrobenzo[g]indazol-1-yl]phenyl]benzoic acid
SMILESNC(=O)c1nn(-c2ccc(-c3ccc(C(=O)O)cc3)cc2)c2c1CCc1ccc(NC(=O)c3ccccc3Cl)cc1-2
InChIInChI=1S/C32H23ClN4O4/c33-27-4-2-1-3-24(27)31(39)35-22-13-9-20-12-16-25-28(30(34)38)36-37(29(25)26(20)17-22)23-14-10-19(11-15-23)18-5-7-21(8-6-18)32(40)41/h1-11,13-15,17H,12,16H2,(H2,34,38)(H,35,39)(H,40,41)
InChIKeyPMBIQTOZNQPSTO-UHFFFAOYSA-N
XLogP6.01
TPSA127.31 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500563.01
LogP ≤ 56.01
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[3-carbamoyl-8-[(2-chlorobenzoyl)amino]-4,5-dihydrobenzo[g]indazol-1-yl]phenyl]benzoic acid?
The IUPAC name of 4-[4-[3-carbamoyl-8-[(2-chlorobenzoyl)amino]-4,5-dihydrobenzo[g]indazol-1-yl]phenyl]benzoic acid (CID 22291460) is 4-[4-[3-carbamoyl-8-[(2-chlorobenzoyl)amino]-4,5-dihydrobenzo[g]indazol-1-yl]phenyl]benzoic acid.
What is the SMILES notation for 4-[4-[3-carbamoyl-8-[(2-chlorobenzoyl)amino]-4,5-dihydrobenzo[g]indazol-1-yl]phenyl]benzoic acid?
The canonical SMILES for 4-[4-[3-carbamoyl-8-[(2-chlorobenzoyl)amino]-4,5-dihydrobenzo[g]indazol-1-yl]phenyl]benzoic acid is NC(=O)c1nn(-c2ccc(-c3ccc(C(=O)O)cc3)cc2)c2c1CCc1ccc(NC(=O)c3ccccc3Cl)cc1-2.
What is the InChIKey of 4-[4-[3-carbamoyl-8-[(2-chlorobenzoyl)amino]-4,5-dihydrobenzo[g]indazol-1-yl]phenyl]benzoic acid?
The InChIKey is PMBIQTOZNQPSTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H23ClN4O4/c33-27-4-2-1-3-24(27)31(39)35-22-13-9-20-12-16-25-28(30(34)38)36-37(29(25)26(20)17-22)23-14-10-19(11-15-23)18-5-7-21(8-6-18)32(40)41/h1-11,13-15,17H,12,16H2,(H2,34,38)(H,35,39)(H,40,41).
What are the key properties of 4-[4-[3-carbamoyl-8-[(2-chlorobenzoyl)amino]-4,5-dihydrobenzo[g]indazol-1-yl]phenyl]benzoic acid?
4-[4-[3-carbamoyl-8-[(2-chlorobenzoyl)amino]-4,5-dihydrobenzo[g]indazol-1-yl]phenyl]benzoic acid has a molecular weight of 563.01 g/mol, XLogP of 6.01, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[3-carbamoyl-8-[(2-chlorobenzoyl)amino]-4,5-dihydrobenzo[g]indazol-1-yl]phenyl]benzoic acid is sourced from PubChem (CID 22291460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).