2-[(3,5-dichlorophenyl)sulfonyl-[1-[6-[2-(dimethylamino)ethylamino]pyridazin-3-yl]-2-methylindol-5-yl]amino]-3,3-dimethylbutanoic acid

C29H34Cl2N6O4S — CID 68585988

IUPAC2-[(3,5-dichlorophenyl)sulfonyl-[1-[6-[2-(dimethylamino)ethylamino]pyridazin-3-yl]-2-methylindol-5-yl]amino]-3,3-dimethylbutanoic acid
SMILESCc1cc2cc(N(C(C(=O)O)C(C)(C)C)S(=O)(=O)c3cc(Cl)cc(Cl)c3)ccc2n1-c1ccc(NCCN(C)C)nn1
InChIInChI=1S/C29H34Cl2N6O4S/c1-18-13-19-14-22(7-8-24(19)36(18)26-10-9-25(33-34-26)32-11-12-35(5)6)37(27(28(38)39)29(2,3)4)42(40,41)23-16-20(30)15-21(31)17-23/h7-10,13-17,27H,11-12H2,1-6H3,(H,32,33)(H,38,39)
InChIKeyJGJZIJAVAAZROT-UHFFFAOYSA-N
MW633.60 g/mol
LogP5.70
Rot. Bonds10

About 2-[(3,5-dichlorophenyl)sulfonyl-[1-[6-[2-(dimethylamino)ethylamino]pyridazin-3-yl]-2-methylindol-5-yl]amino]-3,3-dimethylbutanoic acid

2-[(3,5-dichlorophenyl)sulfonyl-[1-[6-[2-(dimethylamino)ethylamino]pyridazin-3-yl]-2-methylindol-5-yl]amino]-3,3-dimethylbutanoic acid (PubChem CID 68585988) has the molecular formula C29H34Cl2N6O4S and a molecular weight of 633.60 g/mol. Its IUPAC name is 2-[(3,5-dichlorophenyl)sulfonyl-[1-[6-[2-(dimethylamino)ethylamino]pyridazin-3-yl]-2-methylindol-5-yl]amino]-3,3-dimethylbutanoic acid.

Molecular Properties

Compound Name2-[(3,5-dichlorophenyl)sulfonyl-[1-[6-[2-(dimethylamino)ethylamino]pyridazin-3-yl]-2-methylindol-5-yl]amino]-3,3-dimethylbutanoic acid
PubChem CID68585988
Molecular FormulaC29H34Cl2N6O4S
Molecular Weight633.60 g/mol
Exact Mass632.17
IUPAC Name2-[(3,5-dichlorophenyl)sulfonyl-[1-[6-[2-(dimethylamino)ethylamino]pyridazin-3-yl]-2-methylindol-5-yl]amino]-3,3-dimethylbutanoic acid
SMILESCc1cc2cc(N(C(C(=O)O)C(C)(C)C)S(=O)(=O)c3cc(Cl)cc(Cl)c3)ccc2n1-c1ccc(NCCN(C)C)nn1
InChIInChI=1S/C29H34Cl2N6O4S/c1-18-13-19-14-22(7-8-24(19)36(18)26-10-9-25(33-34-26)32-11-12-35(5)6)37(27(28(38)39)29(2,3)4)42(40,41)23-16-20(30)15-21(31)17-23/h7-10,13-17,27H,11-12H2,1-6H3,(H,32,33)(H,38,39)
InChIKeyJGJZIJAVAAZROT-UHFFFAOYSA-N
XLogP5.70
TPSA120.66 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500633.60
LogP ≤ 55.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-[(3,5-dichlorophenyl)sulfonyl-[1-[6-[2-(dimethylamino)ethylamino]pyridazin-3-yl]-2-methylindol-5-yl]amino]-3,3-dimethylbutanoic acid?
The IUPAC name of 2-[(3,5-dichlorophenyl)sulfonyl-[1-[6-[2-(dimethylamino)ethylamino]pyridazin-3-yl]-2-methylindol-5-yl]amino]-3,3-dimethylbutanoic acid (CID 68585988) is 2-[(3,5-dichlorophenyl)sulfonyl-[1-[6-[2-(dimethylamino)ethylamino]pyridazin-3-yl]-2-methylindol-5-yl]amino]-3,3-dimethylbutanoic acid.
What is the SMILES notation for 2-[(3,5-dichlorophenyl)sulfonyl-[1-[6-[2-(dimethylamino)ethylamino]pyridazin-3-yl]-2-methylindol-5-yl]amino]-3,3-dimethylbutanoic acid?
The canonical SMILES for 2-[(3,5-dichlorophenyl)sulfonyl-[1-[6-[2-(dimethylamino)ethylamino]pyridazin-3-yl]-2-methylindol-5-yl]amino]-3,3-dimethylbutanoic acid is Cc1cc2cc(N(C(C(=O)O)C(C)(C)C)S(=O)(=O)c3cc(Cl)cc(Cl)c3)ccc2n1-c1ccc(NCCN(C)C)nn1.
What is the InChIKey of 2-[(3,5-dichlorophenyl)sulfonyl-[1-[6-[2-(dimethylamino)ethylamino]pyridazin-3-yl]-2-methylindol-5-yl]amino]-3,3-dimethylbutanoic acid?
The InChIKey is JGJZIJAVAAZROT-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H34Cl2N6O4S/c1-18-13-19-14-22(7-8-24(19)36(18)26-10-9-25(33-34-26)32-11-12-35(5)6)37(27(28(38)39)29(2,3)4)42(40,41)23-16-20(30)15-21(31)17-23/h7-10,13-17,27H,11-12H2,1-6H3,(H,32,33)(H,38,39).
What are the key properties of 2-[(3,5-dichlorophenyl)sulfonyl-[1-[6-[2-(dimethylamino)ethylamino]pyridazin-3-yl]-2-methylindol-5-yl]amino]-3,3-dimethylbutanoic acid?
2-[(3,5-dichlorophenyl)sulfonyl-[1-[6-[2-(dimethylamino)ethylamino]pyridazin-3-yl]-2-methylindol-5-yl]amino]-3,3-dimethylbutanoic acid has a molecular weight of 633.60 g/mol, XLogP of 5.70, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3,5-dichlorophenyl)sulfonyl-[1-[6-[2-(dimethylamino)ethylamino]pyridazin-3-yl]-2-methylindol-5-yl]amino]-3,3-dimethylbutanoic acid is sourced from PubChem (CID 68585988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).