8-[(2-amino-6-chlorobenzoyl)amino]-1-(1,3-benzodioxol-5-yl)-4,5-dihydrobenzo[g]indazole-3-carboxamide

C26H20ClN5O4 — CID 10228871

IUPAC8-[(2-amino-6-chlorobenzoyl)amino]-1-(1,3-benzodioxol-5-yl)-4,5-dihydrobenzo[g]indazole-3-carboxamide
SMILESNC(=O)c1nn(-c2ccc3c(c2)OCO3)c2c1CCc1ccc(NC(=O)c3c(N)cccc3Cl)cc1-2
InChIInChI=1S/C26H20ClN5O4/c27-18-2-1-3-19(28)22(18)26(34)30-14-6-4-13-5-8-16-23(25(29)33)31-32(24(16)17(13)10-14)15-7-9-20-21(11-15)36-12-35-20/h1-4,6-7,9-11H,5,8,12,28H2,(H2,29,33)(H,30,34)
InChIKeyIQWUTLVHMYPPJC-UHFFFAOYSA-N
MW501.93 g/mol
LogP3.95
Rot. Bonds4

About 8-[(2-amino-6-chlorobenzoyl)amino]-1-(1,3-benzodioxol-5-yl)-4,5-dihydrobenzo[g]indazole-3-carboxamide

8-[(2-amino-6-chlorobenzoyl)amino]-1-(1,3-benzodioxol-5-yl)-4,5-dihydrobenzo[g]indazole-3-carboxamide (PubChem CID 10228871) has the molecular formula C26H20ClN5O4 and a molecular weight of 501.93 g/mol. Its IUPAC name is 8-[(2-amino-6-chlorobenzoyl)amino]-1-(1,3-benzodioxol-5-yl)-4,5-dihydrobenzo[g]indazole-3-carboxamide.

Molecular Properties

Compound Name8-[(2-amino-6-chlorobenzoyl)amino]-1-(1,3-benzodioxol-5-yl)-4,5-dihydrobenzo[g]indazole-3-carboxamide
PubChem CID10228871
Molecular FormulaC26H20ClN5O4
Molecular Weight501.93 g/mol
Exact Mass501.12
IUPAC Name8-[(2-amino-6-chlorobenzoyl)amino]-1-(1,3-benzodioxol-5-yl)-4,5-dihydrobenzo[g]indazole-3-carboxamide
SMILESNC(=O)c1nn(-c2ccc3c(c2)OCO3)c2c1CCc1ccc(NC(=O)c3c(N)cccc3Cl)cc1-2
InChIInChI=1S/C26H20ClN5O4/c27-18-2-1-3-19(28)22(18)26(34)30-14-6-4-13-5-8-16-23(25(29)33)31-32(24(16)17(13)10-14)15-7-9-20-21(11-15)36-12-35-20/h1-4,6-7,9-11H,5,8,12,28H2,(H2,29,33)(H,30,34)
InChIKeyIQWUTLVHMYPPJC-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-[(2-amino-6-chlorobenzoyl)amino]-1-(1,3-benzodioxol-5-yl)-4,5-dihydrobenzo[g]indazole-3-carboxamide?
The IUPAC name of 8-[(2-amino-6-chlorobenzoyl)amino]-1-(1,3-benzodioxol-5-yl)-4,5-dihydrobenzo[g]indazole-3-carboxamide (CID 10228871) is 8-[(2-amino-6-chlorobenzoyl)amino]-1-(1,3-benzodioxol-5-yl)-4,5-dihydrobenzo[g]indazole-3-carboxamide.
What is the SMILES notation for 8-[(2-amino-6-chlorobenzoyl)amino]-1-(1,3-benzodioxol-5-yl)-4,5-dihydrobenzo[g]indazole-3-carboxamide?
The canonical SMILES for 8-[(2-amino-6-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)c3c(N)cccc3Cl)cc1-2.
What is the InChIKey of 8-[(2-amino-6-chlorobenzoyl)amino]-1-(1,3-benzodioxol-5-yl)-4,5-dihydrobenzo[g]indazole-3-carboxamide?
The InChIKey is IQWUTLVHMYPPJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H20ClN5O4/c27-18-2-1-3-19(28)22(18)26(34)30-14-6-4-13-5-8-16-23(25(29)33)31-32(24(16)17(13)10-14)15-7-9-20-21(11-15)36-12-35-20/h1-4,6-7,9-11H,5,8,12,28H2,(H2,29,33)(H,30,34).
What are the key properties of 8-[(2-amino-6-chlorobenzoyl)amino]-1-(1,3-benzodioxol-5-yl)-4,5-dihydrobenzo[g]indazole-3-carboxamide?
8-[(2-amino-6-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-[(2-amino-6-chlorobenzoyl)amino]-1-(1,3-benzodioxol-5-yl)-4,5-dihydrobenzo[g]indazole-3-carboxamide is sourced from PubChem (CID 10228871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).