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

C27H22N4O4 — CID 22291618

IUPAC1-(1,3-benzodioxol-5-yl)-8-[(2-methylbenzoyl)amino]-4,5-dihydrobenzo[g]indazole-3-carboxamide
SMILESCc1ccccc1C(=O)Nc1ccc2c(c1)-c1c(c(C(N)=O)nn1-c1ccc3c(c1)OCO3)CC2
InChIInChI=1S/C27H22N4O4/c1-15-4-2-3-5-19(15)27(33)29-17-8-6-16-7-10-20-24(26(28)32)30-31(25(20)21(16)12-17)18-9-11-22-23(13-18)35-14-34-22/h2-6,8-9,11-13H,7,10,14H2,1H3,(H2,28,32)(H,29,33)
InChIKeyPAAQHBYMYCCOMS-UHFFFAOYSA-N
MW466.50 g/mol
LogP4.03
Rot. Bonds4

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

1-(1,3-benzodioxol-5-yl)-8-[(2-methylbenzoyl)amino]-4,5-dihydrobenzo[g]indazole-3-carboxamide (PubChem CID 22291618) has the molecular formula C27H22N4O4 and a molecular weight of 466.50 g/mol. Its IUPAC name is 1-(1,3-benzodioxol-5-yl)-8-[(2-methylbenzoyl)amino]-4,5-dihydrobenzo[g]indazole-3-carboxamide.

Molecular Properties

Compound Name1-(1,3-benzodioxol-5-yl)-8-[(2-methylbenzoyl)amino]-4,5-dihydrobenzo[g]indazole-3-carboxamide
PubChem CID22291618
Molecular FormulaC27H22N4O4
Molecular Weight466.50 g/mol
Exact Mass466.16
IUPAC Name1-(1,3-benzodioxol-5-yl)-8-[(2-methylbenzoyl)amino]-4,5-dihydrobenzo[g]indazole-3-carboxamide
SMILESCc1ccccc1C(=O)Nc1ccc2c(c1)-c1c(c(C(N)=O)nn1-c1ccc3c(c1)OCO3)CC2
InChIInChI=1S/C27H22N4O4/c1-15-4-2-3-5-19(15)27(33)29-17-8-6-16-7-10-20-24(26(28)32)30-31(25(20)21(16)12-17)18-9-11-22-23(13-18)35-14-34-22/h2-6,8-9,11-13H,7,10,14H2,1H3,(H2,28,32)(H,29,33)
InChIKeyPAAQHBYMYCCOMS-UHFFFAOYSA-N
XLogP4.03
TPSA108.47 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.50
LogP ≤ 54.03
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-methylbenzoyl)amino]-4,5-dihydrobenzo[g]indazole-3-carboxamide?
The IUPAC name of 1-(1,3-benzodioxol-5-yl)-8-[(2-methylbenzoyl)amino]-4,5-dihydrobenzo[g]indazole-3-carboxamide (CID 22291618) is 1-(1,3-benzodioxol-5-yl)-8-[(2-methylbenzoyl)amino]-4,5-dihydrobenzo[g]indazole-3-carboxamide.
What is the SMILES notation for 1-(1,3-benzodioxol-5-yl)-8-[(2-methylbenzoyl)amino]-4,5-dihydrobenzo[g]indazole-3-carboxamide?
The canonical SMILES for 1-(1,3-benzodioxol-5-yl)-8-[(2-methylbenzoyl)amino]-4,5-dihydrobenzo[g]indazole-3-carboxamide is Cc1ccccc1C(=O)Nc1ccc2c(c1)-c1c(c(C(N)=O)nn1-c1ccc3c(c1)OCO3)CC2.
What is the InChIKey of 1-(1,3-benzodioxol-5-yl)-8-[(2-methylbenzoyl)amino]-4,5-dihydrobenzo[g]indazole-3-carboxamide?
The InChIKey is PAAQHBYMYCCOMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22N4O4/c1-15-4-2-3-5-19(15)27(33)29-17-8-6-16-7-10-20-24(26(28)32)30-31(25(20)21(16)12-17)18-9-11-22-23(13-18)35-14-34-22/h2-6,8-9,11-13H,7,10,14H2,1H3,(H2,28,32)(H,29,33).
What are the key properties of 1-(1,3-benzodioxol-5-yl)-8-[(2-methylbenzoyl)amino]-4,5-dihydrobenzo[g]indazole-3-carboxamide?
1-(1,3-benzodioxol-5-yl)-8-[(2-methylbenzoyl)amino]-4,5-dihydrobenzo[g]indazole-3-carboxamide has a molecular weight of 466.50 g/mol, XLogP of 4.03, 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-methylbenzoyl)amino]-4,5-dihydrobenzo[g]indazole-3-carboxamide is sourced from PubChem (CID 22291618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).