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

C25H21Cl2N5O3 — CID 22291561

IUPAC8-[(5-amino-2-chlorobenzoyl)amino]-1-(3-hydroxyphenyl)-4,5-dihydrobenzo[g]indazole-3-carboxamide;hydrochloride
SMILESCl.NC(=O)c1nn(-c2cccc(O)c2)c2c1CCc1ccc(NC(=O)c3cc(N)ccc3Cl)cc1-2
InChIInChI=1S/C25H20ClN5O3.ClH/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);1H
InChIKeyIPRAJGJIRJFICD-UHFFFAOYSA-N
MW510.38 g/mol
LogP4.35
Rot. Bonds4

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

8-[(5-amino-2-chlorobenzoyl)amino]-1-(3-hydroxyphenyl)-4,5-dihydrobenzo[g]indazole-3-carboxamide;hydrochloride (PubChem CID 22291561) has the molecular formula C25H21Cl2N5O3 and a molecular weight of 510.38 g/mol. Its IUPAC name is 8-[(5-amino-2-chlorobenzoyl)amino]-1-(3-hydroxyphenyl)-4,5-dihydrobenzo[g]indazole-3-carboxamide;hydrochloride.

Molecular Properties

Compound Name8-[(5-amino-2-chlorobenzoyl)amino]-1-(3-hydroxyphenyl)-4,5-dihydrobenzo[g]indazole-3-carboxamide;hydrochloride
PubChem CID22291561
Molecular FormulaC25H21Cl2N5O3
Molecular Weight510.38 g/mol
Exact Mass509.10
IUPAC Name8-[(5-amino-2-chlorobenzoyl)amino]-1-(3-hydroxyphenyl)-4,5-dihydrobenzo[g]indazole-3-carboxamide;hydrochloride
SMILESCl.NC(=O)c1nn(-c2cccc(O)c2)c2c1CCc1ccc(NC(=O)c3cc(N)ccc3Cl)cc1-2
InChIInChI=1S/C25H20ClN5O3.ClH/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);1H
InChIKeyIPRAJGJIRJFICD-UHFFFAOYSA-N
XLogP4.35
TPSA136.26 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500510.38
LogP ≤ 54.35
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-N-(3-hydroxyphenyl)-4-methylpyrazole-3-carboxamide
CID 70693933
8-[(2-Chloro-4-methoxybenzoyl)amino]-1-(4-fluorophenyl)-4,5-dihydrobenzo[g]indazole-3-carboxamide
CID 10163479
1-(1,3-Benzodioxol-5-yl)-8-[(2-chlorobenzoyl)amino]-4,5-dihydrobenzo[g]indazole-3-carboxamide
CID 10206451
1-(3-Hydroxyphenyl)-8-(methanesulfonamido)-4,5-dihydrobenzo[g]indazole-3-carboxamide
CID 18438731
8-[(5-Amino-2-chlorobenzoyl)amino]-1-(1,3-benzodioxol-5-yl)-4,5-dihydrobenzo[g]indazole-3-carboxamide
CID 22291443
8-[(2-Chloropyridine-3-carbonyl)amino]-1-(3-hydroxyphenyl)-4,5-dihydrobenzo[g]indazole-3-carboxamide
CID 22291453
4-[4-[3-Carbamoyl-8-[(2-chlorobenzoyl)amino]-4,5-dihydrobenzo[g]indazol-1-yl]phenyl]benzoic acid
CID 22291460
(2E)-3-(4-{3-(aminocarbonyl)-8-[(2-chlorobenzoyl)amino]-4,5-dihydro-1H-benzo[g]indazol-1-yl}phenyl)prop-2-enoic acid
CID 22291487
4-[3-Carbamoyl-8-[(2-chlorobenzoyl)amino]-4,5-dihydrobenzo[g]indazol-1-yl]benzoic acid
CID 22291495
8-[(2-chlorobenzoyl)amino]-1-[4-[(E)-4-hydroxybut-1-enyl]phenyl]-4,5-dihydrobenzo[g]indazole-3-carboxamide
CID 22291500
8-[(2-Chlorobenzoyl)amino]-1-[4-[3-(hydroxymethyl)phenyl]phenyl]-4,5-dihydrobenzo[g]indazole-3-carboxamide
CID 22291501
8-[(2-chlorobenzoyl)amino]-1-{4-[(1E)-3-hydroxy-3-methylbut-1-enyl]phenyl}-4,5-dihydro-1H-benzo[g]indazole-3-carboxamide
CID 22291506

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;hydrochloride?
The IUPAC name of 8-[(5-amino-2-chlorobenzoyl)amino]-1-(3-hydroxyphenyl)-4,5-dihydrobenzo[g]indazole-3-carboxamide;hydrochloride (CID 22291561) is 8-[(5-amino-2-chlorobenzoyl)amino]-1-(3-hydroxyphenyl)-4,5-dihydrobenzo[g]indazole-3-carboxamide;hydrochloride.
What is the SMILES notation for 8-[(5-amino-2-chlorobenzoyl)amino]-1-(3-hydroxyphenyl)-4,5-dihydrobenzo[g]indazole-3-carboxamide;hydrochloride?
The canonical SMILES for 8-[(5-amino-2-chlorobenzoyl)amino]-1-(3-hydroxyphenyl)-4,5-dihydrobenzo[g]indazole-3-carboxamide;hydrochloride is Cl.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;hydrochloride?
The InChIKey is IPRAJGJIRJFICD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20ClN5O3.ClH/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);1H.
What are the key properties of 8-[(5-amino-2-chlorobenzoyl)amino]-1-(3-hydroxyphenyl)-4,5-dihydrobenzo[g]indazole-3-carboxamide;hydrochloride?
8-[(5-amino-2-chlorobenzoyl)amino]-1-(3-hydroxyphenyl)-4,5-dihydrobenzo[g]indazole-3-carboxamide;hydrochloride has a molecular weight of 510.38 g/mol, XLogP of 4.35, 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;hydrochloride is sourced from PubChem (CID 22291561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).