1-(1,3-benzodioxol-5-yl)-8-[(6-chloro-1,3-benzodioxole-5-carbonyl)amino]-4,5-dihydrobenzo[g]indazole-3-carboxamide

C27H19ClN4O6 — CID 10186783

IUPAC1-(1,3-benzodioxol-5-yl)-8-[(6-chloro-1,3-benzodioxole-5-carbonyl)amino]-4,5-dihydrobenzo[g]indazole-3-carboxamide
SMILESNC(=O)c1nn(-c2ccc3c(c2)OCO3)c2c1CCc1ccc(NC(=O)c3cc4c(cc3Cl)OCO4)cc1-2
InChIInChI=1S/C27H19ClN4O6/c28-19-10-23-22(37-12-38-23)9-18(19)27(34)30-14-3-1-13-2-5-16-24(26(29)33)31-32(25(16)17(13)7-14)15-4-6-20-21(8-15)36-11-35-20/h1,3-4,6-10H,2,5,11-12H2,(H2,29,33)(H,30,34)
InChIKeyPVTULUVLDWPSFD-UHFFFAOYSA-N
MW530.92 g/mol
LogP4.10
Rot. Bonds4

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

1-(1,3-benzodioxol-5-yl)-8-[(6-chloro-1,3-benzodioxole-5-carbonyl)amino]-4,5-dihydrobenzo[g]indazole-3-carboxamide (PubChem CID 10186783) has the molecular formula C27H19ClN4O6 and a molecular weight of 530.92 g/mol. Its IUPAC name is 1-(1,3-benzodioxol-5-yl)-8-[(6-chloro-1,3-benzodioxole-5-carbonyl)amino]-4,5-dihydrobenzo[g]indazole-3-carboxamide.

Molecular Properties

Compound Name1-(1,3-benzodioxol-5-yl)-8-[(6-chloro-1,3-benzodioxole-5-carbonyl)amino]-4,5-dihydrobenzo[g]indazole-3-carboxamide
PubChem CID10186783
Molecular FormulaC27H19ClN4O6
Molecular Weight530.92 g/mol
Exact Mass530.10
IUPAC Name1-(1,3-benzodioxol-5-yl)-8-[(6-chloro-1,3-benzodioxole-5-carbonyl)amino]-4,5-dihydrobenzo[g]indazole-3-carboxamide
SMILESNC(=O)c1nn(-c2ccc3c(c2)OCO3)c2c1CCc1ccc(NC(=O)c3cc4c(cc3Cl)OCO4)cc1-2
InChIInChI=1S/C27H19ClN4O6/c28-19-10-23-22(37-12-38-23)9-18(19)27(34)30-14-3-1-13-2-5-16-24(26(29)33)31-32(25(16)17(13)7-14)15-4-6-20-21(8-15)36-11-35-20/h1,3-4,6-10H,2,5,11-12H2,(H2,29,33)(H,30,34)
InChIKeyPVTULUVLDWPSFD-UHFFFAOYSA-N
XLogP4.10
TPSA126.93 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500530.92
LogP ≤ 54.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 1-(1,3-benzodioxol-5-yl)-8-[(6-chloro-1,3-benzodioxole-5-carbonyl)amino]-4,5-dihydrobenzo[g]indazole-3-carboxamide?
The IUPAC name of 1-(1,3-benzodioxol-5-yl)-8-[(6-chloro-1,3-benzodioxole-5-carbonyl)amino]-4,5-dihydrobenzo[g]indazole-3-carboxamide (CID 10186783) is 1-(1,3-benzodioxol-5-yl)-8-[(6-chloro-1,3-benzodioxole-5-carbonyl)amino]-4,5-dihydrobenzo[g]indazole-3-carboxamide.
What is the SMILES notation for 1-(1,3-benzodioxol-5-yl)-8-[(6-chloro-1,3-benzodioxole-5-carbonyl)amino]-4,5-dihydrobenzo[g]indazole-3-carboxamide?
The canonical SMILES for 1-(1,3-benzodioxol-5-yl)-8-[(6-chloro-1,3-benzodioxole-5-carbonyl)amino]-4,5-dihydrobenzo[g]indazole-3-carboxamide is NC(=O)c1nn(-c2ccc3c(c2)OCO3)c2c1CCc1ccc(NC(=O)c3cc4c(cc3Cl)OCO4)cc1-2.
What is the InChIKey of 1-(1,3-benzodioxol-5-yl)-8-[(6-chloro-1,3-benzodioxole-5-carbonyl)amino]-4,5-dihydrobenzo[g]indazole-3-carboxamide?
The InChIKey is PVTULUVLDWPSFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H19ClN4O6/c28-19-10-23-22(37-12-38-23)9-18(19)27(34)30-14-3-1-13-2-5-16-24(26(29)33)31-32(25(16)17(13)7-14)15-4-6-20-21(8-15)36-11-35-20/h1,3-4,6-10H,2,5,11-12H2,(H2,29,33)(H,30,34).
What are the key properties of 1-(1,3-benzodioxol-5-yl)-8-[(6-chloro-1,3-benzodioxole-5-carbonyl)amino]-4,5-dihydrobenzo[g]indazole-3-carboxamide?
1-(1,3-benzodioxol-5-yl)-8-[(6-chloro-1,3-benzodioxole-5-carbonyl)amino]-4,5-dihydrobenzo[g]indazole-3-carboxamide has a molecular weight of 530.92 g/mol, XLogP of 4.10, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,3-benzodioxol-5-yl)-8-[(6-chloro-1,3-benzodioxole-5-carbonyl)amino]-4,5-dihydrobenzo[g]indazole-3-carboxamide is sourced from PubChem (CID 10186783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).