8-[(5-amino-2-chlorobenzoyl)amino]-1-(3-hydroxyphenyl)-4,5-dihydrobenzo[g]indazole-3-carboxamide

C25H20ClN5O3 — CID 22291562

IUPAC8-[(5-amino-2-chlorobenzoyl)amino]-1-(3-hydroxyphenyl)-4,5-dihydrobenzo[g]indazole-3-carboxamide
SMILESNC(=O)c1nn(-c2cccc(O)c2)c2c1CCc1ccc(NC(=O)c3cc(N)ccc3Cl)cc1-2
InChIInChI=1S/C25H20ClN5O3/c26-21-9-6-14(27)10-20(21)25(34)29-15-7-4-13-5-8-18-22(24(28)33)30-31(23(18)19(13)11-15)16-2-1-3-17(32)12-16/h1-4,6-7,9-12,32H,5,8,27H2,(H2,28,33)(H,29,34)
InChIKeyRYJFDJYAJMRYNB-UHFFFAOYSA-N
MW473.92 g/mol
LogP3.93
Rot. Bonds4

About 8-[(5-amino-2-chlorobenzoyl)amino]-1-(3-hydroxyphenyl)-4,5-dihydrobenzo[g]indazole-3-carboxamide

8-[(5-amino-2-chlorobenzoyl)amino]-1-(3-hydroxyphenyl)-4,5-dihydrobenzo[g]indazole-3-carboxamide (PubChem CID 22291562) has the molecular formula C25H20ClN5O3 and a molecular weight of 473.92 g/mol. Its IUPAC name is 8-[(5-amino-2-chlorobenzoyl)amino]-1-(3-hydroxyphenyl)-4,5-dihydrobenzo[g]indazole-3-carboxamide.

Molecular Properties

Compound Name8-[(5-amino-2-chlorobenzoyl)amino]-1-(3-hydroxyphenyl)-4,5-dihydrobenzo[g]indazole-3-carboxamide
PubChem CID22291562
Molecular FormulaC25H20ClN5O3
Molecular Weight473.92 g/mol
Exact Mass473.13
IUPAC Name8-[(5-amino-2-chlorobenzoyl)amino]-1-(3-hydroxyphenyl)-4,5-dihydrobenzo[g]indazole-3-carboxamide
SMILESNC(=O)c1nn(-c2cccc(O)c2)c2c1CCc1ccc(NC(=O)c3cc(N)ccc3Cl)cc1-2
InChIInChI=1S/C25H20ClN5O3/c26-21-9-6-14(27)10-20(21)25(34)29-15-7-4-13-5-8-18-22(24(28)33)30-31(23(18)19(13)11-15)16-2-1-3-17(32)12-16/h1-4,6-7,9-12,32H,5,8,27H2,(H2,28,33)(H,29,34)
InChIKeyRYJFDJYAJMRYNB-UHFFFAOYSA-N
XLogP3.93
TPSA136.26 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.92
LogP ≤ 53.93
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 8-[(5-amino-2-chlorobenzoyl)amino]-1-(3-hydroxyphenyl)-4,5-dihydrobenzo[g]indazole-3-carboxamide?
The IUPAC name of 8-[(5-amino-2-chlorobenzoyl)amino]-1-(3-hydroxyphenyl)-4,5-dihydrobenzo[g]indazole-3-carboxamide (CID 22291562) is 8-[(5-amino-2-chlorobenzoyl)amino]-1-(3-hydroxyphenyl)-4,5-dihydrobenzo[g]indazole-3-carboxamide.
What is the SMILES notation for 8-[(5-amino-2-chlorobenzoyl)amino]-1-(3-hydroxyphenyl)-4,5-dihydrobenzo[g]indazole-3-carboxamide?
The canonical SMILES for 8-[(5-amino-2-chlorobenzoyl)amino]-1-(3-hydroxyphenyl)-4,5-dihydrobenzo[g]indazole-3-carboxamide is NC(=O)c1nn(-c2cccc(O)c2)c2c1CCc1ccc(NC(=O)c3cc(N)ccc3Cl)cc1-2.
What is the InChIKey of 8-[(5-amino-2-chlorobenzoyl)amino]-1-(3-hydroxyphenyl)-4,5-dihydrobenzo[g]indazole-3-carboxamide?
The InChIKey is RYJFDJYAJMRYNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20ClN5O3/c26-21-9-6-14(27)10-20(21)25(34)29-15-7-4-13-5-8-18-22(24(28)33)30-31(23(18)19(13)11-15)16-2-1-3-17(32)12-16/h1-4,6-7,9-12,32H,5,8,27H2,(H2,28,33)(H,29,34).
What are the key properties of 8-[(5-amino-2-chlorobenzoyl)amino]-1-(3-hydroxyphenyl)-4,5-dihydrobenzo[g]indazole-3-carboxamide?
8-[(5-amino-2-chlorobenzoyl)amino]-1-(3-hydroxyphenyl)-4,5-dihydrobenzo[g]indazole-3-carboxamide has a molecular weight of 473.92 g/mol, XLogP of 3.93, 4 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[(5-amino-2-chlorobenzoyl)amino]-1-(3-hydroxyphenyl)-4,5-dihydrobenzo[g]indazole-3-carboxamide is sourced from PubChem (CID 22291562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).