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

C26H20ClN5O4 — CID 22291443

IUPAC8-[(5-amino-2-chlorobenzoyl)amino]-1-(1,3-benzodioxol-5-yl)-4,5-dihydrobenzo[g]indazole-3-carboxamide
SMILESNC(=O)c1nn(-c2ccc3c(c2)OCO3)c2c1CCc1ccc(NC(=O)c3cc(N)ccc3Cl)cc1-2
InChIInChI=1S/C26H20ClN5O4/c27-20-7-3-14(28)9-19(20)26(34)30-15-4-1-13-2-6-17-23(25(29)33)31-32(24(17)18(13)10-15)16-5-8-21-22(11-16)36-12-35-21/h1,3-5,7-11H,2,6,12,28H2,(H2,29,33)(H,30,34)
InChIKeyAAZLFUOWXQSORW-UHFFFAOYSA-N
MW501.93 g/mol
LogP3.95
Rot. Bonds4

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

8-[(5-amino-2-chlorobenzoyl)amino]-1-(1,3-benzodioxol-5-yl)-4,5-dihydrobenzo[g]indazole-3-carboxamide (PubChem CID 22291443) has the molecular formula C26H20ClN5O4 and a molecular weight of 501.93 g/mol. Its IUPAC name is 8-[(5-amino-2-chlorobenzoyl)amino]-1-(1,3-benzodioxol-5-yl)-4,5-dihydrobenzo[g]indazole-3-carboxamide.

Molecular Properties

Compound Name8-[(5-amino-2-chlorobenzoyl)amino]-1-(1,3-benzodioxol-5-yl)-4,5-dihydrobenzo[g]indazole-3-carboxamide
PubChem CID22291443
Molecular FormulaC26H20ClN5O4
Molecular Weight501.93 g/mol
Exact Mass501.12
IUPAC Name8-[(5-amino-2-chlorobenzoyl)amino]-1-(1,3-benzodioxol-5-yl)-4,5-dihydrobenzo[g]indazole-3-carboxamide
SMILESNC(=O)c1nn(-c2ccc3c(c2)OCO3)c2c1CCc1ccc(NC(=O)c3cc(N)ccc3Cl)cc1-2
InChIInChI=1S/C26H20ClN5O4/c27-20-7-3-14(28)9-19(20)26(34)30-15-4-1-13-2-6-17-23(25(29)33)31-32(24(17)18(13)10-15)16-5-8-21-22(11-16)36-12-35-21/h1,3-5,7-11H,2,6,12,28H2,(H2,29,33)(H,30,34)
InChIKeyAAZLFUOWXQSORW-UHFFFAOYSA-N
XLogP3.95
TPSA134.49 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.93
LogP ≤ 53.95
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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-(1,3-benzodioxol-5-yl)-4,5-dihydrobenzo[g]indazole-3-carboxamide?
The IUPAC name of 8-[(5-amino-2-chlorobenzoyl)amino]-1-(1,3-benzodioxol-5-yl)-4,5-dihydrobenzo[g]indazole-3-carboxamide (CID 22291443) is 8-[(5-amino-2-chlorobenzoyl)amino]-1-(1,3-benzodioxol-5-yl)-4,5-dihydrobenzo[g]indazole-3-carboxamide.
What is the SMILES notation for 8-[(5-amino-2-chlorobenzoyl)amino]-1-(1,3-benzodioxol-5-yl)-4,5-dihydrobenzo[g]indazole-3-carboxamide?
The canonical SMILES for 8-[(5-amino-2-chlorobenzoyl)amino]-1-(1,3-benzodioxol-5-yl)-4,5-dihydrobenzo[g]indazole-3-carboxamide is NC(=O)c1nn(-c2ccc3c(c2)OCO3)c2c1CCc1ccc(NC(=O)c3cc(N)ccc3Cl)cc1-2.
What is the InChIKey of 8-[(5-amino-2-chlorobenzoyl)amino]-1-(1,3-benzodioxol-5-yl)-4,5-dihydrobenzo[g]indazole-3-carboxamide?
The InChIKey is AAZLFUOWXQSORW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H20ClN5O4/c27-20-7-3-14(28)9-19(20)26(34)30-15-4-1-13-2-6-17-23(25(29)33)31-32(24(17)18(13)10-15)16-5-8-21-22(11-16)36-12-35-21/h1,3-5,7-11H,2,6,12,28H2,(H2,29,33)(H,30,34).
What are the key properties of 8-[(5-amino-2-chlorobenzoyl)amino]-1-(1,3-benzodioxol-5-yl)-4,5-dihydrobenzo[g]indazole-3-carboxamide?
8-[(5-amino-2-chlorobenzoyl)amino]-1-(1,3-benzodioxol-5-yl)-4,5-dihydrobenzo[g]indazole-3-carboxamide has a molecular weight of 501.93 g/mol, XLogP of 3.95, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[(5-amino-2-chlorobenzoyl)amino]-1-(1,3-benzodioxol-5-yl)-4,5-dihydrobenzo[g]indazole-3-carboxamide is sourced from PubChem (CID 22291443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).