1-(1,3-benzodioxol-5-yl)-8-[[3-chloro-6-[2-(dimethylamino)ethylsulfanyl]pyridine-2-carbonyl]amino]-4,5-dihydrobenzo[g]indazole-3-carboxamide

C29H27ClN6O4S — CID 18438725

IUPAC1-(1,3-benzodioxol-5-yl)-8-[[3-chloro-6-[2-(dimethylamino)ethylsulfanyl]pyridine-2-carbonyl]amino]-4,5-dihydrobenzo[g]indazole-3-carboxamide
SMILESCN(C)CCSc1ccc(Cl)c(C(=O)Nc2ccc3c(c2)-c2c(c(C(N)=O)nn2-c2ccc4c(c2)OCO4)CC3)n1
InChIInChI=1S/C29H27ClN6O4S/c1-35(2)11-12-41-24-10-8-21(30)26(33-24)29(38)32-17-5-3-16-4-7-19-25(28(31)37)34-36(27(19)20(16)13-17)18-6-9-22-23(14-18)40-15-39-22/h3,5-6,8-10,13-14H,4,7,11-12,15H2,1-2H3,(H2,31,37)(H,32,38)
InChIKeyVMLIZSIFBXBIQU-UHFFFAOYSA-N
MW591.09 g/mol
LogP4.42
Rot. Bonds8

About 1-(1,3-benzodioxol-5-yl)-8-[[3-chloro-6-[2-(dimethylamino)ethylsulfanyl]pyridine-2-carbonyl]amino]-4,5-dihydrobenzo[g]indazole-3-carboxamide

1-(1,3-benzodioxol-5-yl)-8-[[3-chloro-6-[2-(dimethylamino)ethylsulfanyl]pyridine-2-carbonyl]amino]-4,5-dihydrobenzo[g]indazole-3-carboxamide (PubChem CID 18438725) has the molecular formula C29H27ClN6O4S and a molecular weight of 591.09 g/mol. Its IUPAC name is 1-(1,3-benzodioxol-5-yl)-8-[[3-chloro-6-[2-(dimethylamino)ethylsulfanyl]pyridine-2-carbonyl]amino]-4,5-dihydrobenzo[g]indazole-3-carboxamide.

Molecular Properties

Compound Name1-(1,3-benzodioxol-5-yl)-8-[[3-chloro-6-[2-(dimethylamino)ethylsulfanyl]pyridine-2-carbonyl]amino]-4,5-dihydrobenzo[g]indazole-3-carboxamide
PubChem CID18438725
Molecular FormulaC29H27ClN6O4S
Molecular Weight591.09 g/mol
Exact Mass590.15
IUPAC Name1-(1,3-benzodioxol-5-yl)-8-[[3-chloro-6-[2-(dimethylamino)ethylsulfanyl]pyridine-2-carbonyl]amino]-4,5-dihydrobenzo[g]indazole-3-carboxamide
SMILESCN(C)CCSc1ccc(Cl)c(C(=O)Nc2ccc3c(c2)-c2c(c(C(N)=O)nn2-c2ccc4c(c2)OCO4)CC3)n1
InChIInChI=1S/C29H27ClN6O4S/c1-35(2)11-12-41-24-10-8-21(30)26(33-24)29(38)32-17-5-3-16-4-7-19-25(28(31)37)34-36(27(19)20(16)13-17)18-6-9-22-23(14-18)40-15-39-22/h3,5-6,8-10,13-14H,4,7,11-12,15H2,1-2H3,(H2,31,37)(H,32,38)
InChIKeyVMLIZSIFBXBIQU-UHFFFAOYSA-N
XLogP4.42
TPSA124.60 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500591.09
LogP ≤ 54.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Related Compounds

1-(1,3-benzodioxol-5-yl)-8-[[3-chloro-6-(morpholin-4-ylmethyl)pyridine-2-carbonyl]amino]-4,5-dihydrobenzo[g]indazole-3-carboxamide;dihydrochloride
CID 134135800
1-(1,3-benzodioxol-5-yl)-8-[[2-chloro-6-(trifluoromethyl)pyridine-3-carbonyl]amino]-4,5-dihydrobenzo[g]indazole-3-carboxamide
CID 22291772
8-amino-1-(1,3-benzodioxol-5-yl)-4,5-dihydrobenzo[g]indazole-3-carboxamide
CID 22291565
8-[(2-chlorobenzoyl)amino]-1-(4-propan-2-ylphenyl)-4,5-dihydrobenzo[g]indazole-3-carboxamide
CID 22291764
8-[(2,3-dichlorobenzoyl)amino]-1-(4-fluorophenyl)-4,5-dihydrobenzo[g]indazole-3-carboxamide;fluoromethane
CID 142828680
8-[(2-chlorobenzoyl)amino]-1-(4-pyrrol-1-ylphenyl)-4,5-dihydrobenzo[g]indazole-3-carboxamide
CID 22291802
8-[(2-chlorobenzoyl)amino]-1-(3-fluorophenyl)-4,5-dihydrobenzo[g]indazole-3-carboxamide
CID 10115525
8-[(4-methoxybenzoyl)amino]-1-(4-methylsulfonylphenyl)-4,5-dihydrobenzo[g]indazole-3-carboxamide
CID 22291542
6-chloro-N-[3-methyl-1-(4-methylsulfanylphenyl)-4,5-dihydrobenzo[g]indazol-8-yl]-1,3-benzodioxole-5-carboxamide;ethane;formamide
CID 142223291
1-(1,3-benzodioxol-5-yl)-8-[(2-chlorobenzoyl)amino]benzo[g]indazole-3-carboxamide
CID 10277777
8-[(4-fluoro-2-methylbenzoyl)amino]-1-(4-hydroxy-3-methoxyphenyl)-4,5-dihydrobenzo[g]indazole-3-carboxamide
CID 142828740
8-[[(2E,4Z)-2,7-dimethylocta-2,4,6-trienoyl]amino]-1-(4-methylphenyl)-4,5-dihydrobenzo[g]indazole-3-carboxamide
CID 142223066

Frequently Asked Questions

What is the IUPAC name of 1-(1,3-benzodioxol-5-yl)-8-[[3-chloro-6-[2-(dimethylamino)ethylsulfanyl]pyridine-2-carbonyl]amino]-4,5-dihydrobenzo[g]indazole-3-carboxamide?
The IUPAC name of 1-(1,3-benzodioxol-5-yl)-8-[[3-chloro-6-[2-(dimethylamino)ethylsulfanyl]pyridine-2-carbonyl]amino]-4,5-dihydrobenzo[g]indazole-3-carboxamide (CID 18438725) is 1-(1,3-benzodioxol-5-yl)-8-[[3-chloro-6-[2-(dimethylamino)ethylsulfanyl]pyridine-2-carbonyl]amino]-4,5-dihydrobenzo[g]indazole-3-carboxamide.
What is the SMILES notation for 1-(1,3-benzodioxol-5-yl)-8-[[3-chloro-6-[2-(dimethylamino)ethylsulfanyl]pyridine-2-carbonyl]amino]-4,5-dihydrobenzo[g]indazole-3-carboxamide?
The canonical SMILES for 1-(1,3-benzodioxol-5-yl)-8-[[3-chloro-6-[2-(dimethylamino)ethylsulfanyl]pyridine-2-carbonyl]amino]-4,5-dihydrobenzo[g]indazole-3-carboxamide is CN(C)CCSc1ccc(Cl)c(C(=O)Nc2ccc3c(c2)-c2c(c(C(N)=O)nn2-c2ccc4c(c2)OCO4)CC3)n1.
What is the InChIKey of 1-(1,3-benzodioxol-5-yl)-8-[[3-chloro-6-[2-(dimethylamino)ethylsulfanyl]pyridine-2-carbonyl]amino]-4,5-dihydrobenzo[g]indazole-3-carboxamide?
The InChIKey is VMLIZSIFBXBIQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27ClN6O4S/c1-35(2)11-12-41-24-10-8-21(30)26(33-24)29(38)32-17-5-3-16-4-7-19-25(28(31)37)34-36(27(19)20(16)13-17)18-6-9-22-23(14-18)40-15-39-22/h3,5-6,8-10,13-14H,4,7,11-12,15H2,1-2H3,(H2,31,37)(H,32,38).
What are the key properties of 1-(1,3-benzodioxol-5-yl)-8-[[3-chloro-6-[2-(dimethylamino)ethylsulfanyl]pyridine-2-carbonyl]amino]-4,5-dihydrobenzo[g]indazole-3-carboxamide?
1-(1,3-benzodioxol-5-yl)-8-[[3-chloro-6-[2-(dimethylamino)ethylsulfanyl]pyridine-2-carbonyl]amino]-4,5-dihydrobenzo[g]indazole-3-carboxamide has a molecular weight of 591.09 g/mol, XLogP of 4.42, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,3-benzodioxol-5-yl)-8-[[3-chloro-6-[2-(dimethylamino)ethylsulfanyl]pyridine-2-carbonyl]amino]-4,5-dihydrobenzo[g]indazole-3-carboxamide is sourced from PubChem (CID 18438725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).