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

C26H19ClN4O4 — CID 10206451

IUPAC1-(1,3-benzodioxol-5-yl)-8-[(2-chlorobenzoyl)amino]-4,5-dihydrobenzo[g]indazole-3-carboxamide
SMILESNC(=O)c1nn(-c2ccc3c(c2)OCO3)c2c1CCc1ccc(NC(=O)c3ccccc3Cl)cc1-2
InChIInChI=1S/C26H19ClN4O4/c27-20-4-2-1-3-17(20)26(33)29-15-7-5-14-6-9-18-23(25(28)32)30-31(24(18)19(14)11-15)16-8-10-21-22(12-16)35-13-34-21/h1-5,7-8,10-12H,6,9,13H2,(H2,28,32)(H,29,33)
InChIKeyHEYBYQUUUJQWON-UHFFFAOYSA-N
MW486.92 g/mol
LogP4.37
Rot. Bonds4

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

1-(1,3-benzodioxol-5-yl)-8-[(2-chlorobenzoyl)amino]-4,5-dihydrobenzo[g]indazole-3-carboxamide (PubChem CID 10206451) has the molecular formula C26H19ClN4O4 and a molecular weight of 486.92 g/mol. Its IUPAC name is 1-(1,3-benzodioxol-5-yl)-8-[(2-chlorobenzoyl)amino]-4,5-dihydrobenzo[g]indazole-3-carboxamide.

Molecular Properties

Compound Name1-(1,3-benzodioxol-5-yl)-8-[(2-chlorobenzoyl)amino]-4,5-dihydrobenzo[g]indazole-3-carboxamide
PubChem CID10206451
Molecular FormulaC26H19ClN4O4
Molecular Weight486.92 g/mol
Exact Mass486.11
IUPAC Name1-(1,3-benzodioxol-5-yl)-8-[(2-chlorobenzoyl)amino]-4,5-dihydrobenzo[g]indazole-3-carboxamide
SMILESNC(=O)c1nn(-c2ccc3c(c2)OCO3)c2c1CCc1ccc(NC(=O)c3ccccc3Cl)cc1-2
InChIInChI=1S/C26H19ClN4O4/c27-20-4-2-1-3-17(20)26(33)29-15-7-5-14-6-9-18-23(25(28)32)30-31(24(18)19(14)11-15)16-8-10-21-22(12-16)35-13-34-21/h1-5,7-8,10-12H,6,9,13H2,(H2,28,32)(H,29,33)
InChIKeyHEYBYQUUUJQWON-UHFFFAOYSA-N
XLogP4.37
TPSA108.47 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.92
LogP ≤ 54.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-(1,3-benzodioxol-5-yl)-8-[(2-chlorobenzoyl)amino]-4,5-dihydrobenzo[g]indazole-3-carboxamide?
The IUPAC name of 1-(1,3-benzodioxol-5-yl)-8-[(2-chlorobenzoyl)amino]-4,5-dihydrobenzo[g]indazole-3-carboxamide (CID 10206451) is 1-(1,3-benzodioxol-5-yl)-8-[(2-chlorobenzoyl)amino]-4,5-dihydrobenzo[g]indazole-3-carboxamide.
What is the SMILES notation for 1-(1,3-benzodioxol-5-yl)-8-[(2-chlorobenzoyl)amino]-4,5-dihydrobenzo[g]indazole-3-carboxamide?
The canonical SMILES for 1-(1,3-benzodioxol-5-yl)-8-[(2-chlorobenzoyl)amino]-4,5-dihydrobenzo[g]indazole-3-carboxamide is NC(=O)c1nn(-c2ccc3c(c2)OCO3)c2c1CCc1ccc(NC(=O)c3ccccc3Cl)cc1-2.
What is the InChIKey of 1-(1,3-benzodioxol-5-yl)-8-[(2-chlorobenzoyl)amino]-4,5-dihydrobenzo[g]indazole-3-carboxamide?
The InChIKey is HEYBYQUUUJQWON-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H19ClN4O4/c27-20-4-2-1-3-17(20)26(33)29-15-7-5-14-6-9-18-23(25(28)32)30-31(24(18)19(14)11-15)16-8-10-21-22(12-16)35-13-34-21/h1-5,7-8,10-12H,6,9,13H2,(H2,28,32)(H,29,33).
What are the key properties of 1-(1,3-benzodioxol-5-yl)-8-[(2-chlorobenzoyl)amino]-4,5-dihydrobenzo[g]indazole-3-carboxamide?
1-(1,3-benzodioxol-5-yl)-8-[(2-chlorobenzoyl)amino]-4,5-dihydrobenzo[g]indazole-3-carboxamide has a molecular weight of 486.92 g/mol, XLogP of 4.37, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,3-benzodioxol-5-yl)-8-[(2-chlorobenzoyl)amino]-4,5-dihydrobenzo[g]indazole-3-carboxamide is sourced from PubChem (CID 10206451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).