4-chloro-5-(5-isocyano-2,6-dimethyl-1H-indol-3-yl)pyridin-3-amine;4-chloro-5-[5-isocyano-2,6-dimethyl-1-(3-methylsulfonylpropyl)indol-3-yl]pyridin-3-amine;1-methylsulfonylbutane

C41H46Cl2N8O4S2 — CID 158271958

IUPAC4-chloro-5-(5-isocyano-2,6-dimethyl-1H-indol-3-yl)pyridin-3-amine;4-chloro-5-[5-isocyano-2,6-dimethyl-1-(3-methylsulfonylpropyl)indol-3-yl]pyridin-3-amine;1-methylsulfonylbutane
SMILESCCCCS(C)(=O)=O.[C-]#[N+]c1cc2c(-c3cncc(N)c3Cl)c(C)[nH]c2cc1C.[C-]#[N+]c1cc2c(-c3cncc(N)c3Cl)c(C)n(CCCS(C)(=O)=O)c2cc1C
InChIInChI=1S/C20H21ClN4O2S.C16H13ClN4.C5H12O2S/c1-12-8-18-14(9-17(12)23-3)19(15-10-24-11-16(22)20(15)21)13(2)25(18)6-5-7-28(4,26)27;1-8-4-14-10(5-13(8)19-3)15(9(2)21-14)11-6-20-7-12(18)16(11)17;1-3-4-5-8(2,6)7/h8-11H,5-7,22H2,1-2,4H3;4-7,21H,18H2,1-2H3;3-5H2,1-2H3
InChIKeyGJDJYRJBJOUFHA-UHFFFAOYSA-N
MW849.91 g/mol
LogP10.01
Rot. Bonds9

About 4-chloro-5-(5-isocyano-2,6-dimethyl-1H-indol-3-yl)pyridin-3-amine;4-chloro-5-[5-isocyano-2,6-dimethyl-1-(3-methylsulfonylpropyl)indol-3-yl]pyridin-3-amine;1-methylsulfonylbutane

4-chloro-5-(5-isocyano-2,6-dimethyl-1H-indol-3-yl)pyridin-3-amine;4-chloro-5-[5-isocyano-2,6-dimethyl-1-(3-methylsulfonylpropyl)indol-3-yl]pyridin-3-amine;1-methylsulfonylbutane (PubChem CID 158271958) has the molecular formula C41H46Cl2N8O4S2 and a molecular weight of 849.91 g/mol. Its IUPAC name is 4-chloro-5-(5-isocyano-2,6-dimethyl-1H-indol-3-yl)pyridin-3-amine;4-chloro-5-[5-isocyano-2,6-dimethyl-1-(3-methylsulfonylpropyl)indol-3-yl]pyridin-3-amine;1-methylsulfonylbutane.

Molecular Properties

Compound Name4-chloro-5-(5-isocyano-2,6-dimethyl-1H-indol-3-yl)pyridin-3-amine;4-chloro-5-[5-isocyano-2,6-dimethyl-1-(3-methylsulfonylpropyl)indol-3-yl]pyridin-3-amine;1-methylsulfonylbutane
PubChem CID158271958
Molecular FormulaC41H46Cl2N8O4S2
Molecular Weight849.91 g/mol
Exact Mass848.25
IUPAC Name4-chloro-5-(5-isocyano-2,6-dimethyl-1H-indol-3-yl)pyridin-3-amine;4-chloro-5-[5-isocyano-2,6-dimethyl-1-(3-methylsulfonylpropyl)indol-3-yl]pyridin-3-amine;1-methylsulfonylbutane
SMILESCCCCS(C)(=O)=O.[C-]#[N+]c1cc2c(-c3cncc(N)c3Cl)c(C)[nH]c2cc1C.[C-]#[N+]c1cc2c(-c3cncc(N)c3Cl)c(C)n(CCCS(C)(=O)=O)c2cc1C
InChIInChI=1S/C20H21ClN4O2S.C16H13ClN4.C5H12O2S/c1-12-8-18-14(9-17(12)23-3)19(15-10-24-11-16(22)20(15)21)13(2)25(18)6-5-7-28(4,26)27;1-8-4-14-10(5-13(8)19-3)15(9(2)21-14)11-6-20-7-12(18)16(11)17;1-3-4-5-8(2,6)7/h8-11H,5-7,22H2,1-2,4H3;4-7,21H,18H2,1-2H3;3-5H2,1-2H3
InChIKeyGJDJYRJBJOUFHA-UHFFFAOYSA-N
XLogP10.01
TPSA175.54 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500849.91
LogP ≤ 510.01
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-5-(5-isocyano-2,6-dimethyl-1H-indol-3-yl)pyridin-3-amine;4-chloro-5-[5-isocyano-2,6-dimethyl-1-(3-methylsulfonylpropyl)indol-3-yl]pyridin-3-amine;1-methylsulfonylbutane?
The IUPAC name of 4-chloro-5-(5-isocyano-2,6-dimethyl-1H-indol-3-yl)pyridin-3-amine;4-chloro-5-[5-isocyano-2,6-dimethyl-1-(3-methylsulfonylpropyl)indol-3-yl]pyridin-3-amine;1-methylsulfonylbutane (CID 158271958) is 4-chloro-5-(5-isocyano-2,6-dimethyl-1H-indol-3-yl)pyridin-3-amine;4-chloro-5-[5-isocyano-2,6-dimethyl-1-(3-methylsulfonylpropyl)indol-3-yl]pyridin-3-amine;1-methylsulfonylbutane.
What is the SMILES notation for 4-chloro-5-(5-isocyano-2,6-dimethyl-1H-indol-3-yl)pyridin-3-amine;4-chloro-5-[5-isocyano-2,6-dimethyl-1-(3-methylsulfonylpropyl)indol-3-yl]pyridin-3-amine;1-methylsulfonylbutane?
The canonical SMILES for 4-chloro-5-(5-isocyano-2,6-dimethyl-1H-indol-3-yl)pyridin-3-amine;4-chloro-5-[5-isocyano-2,6-dimethyl-1-(3-methylsulfonylpropyl)indol-3-yl]pyridin-3-amine;1-methylsulfonylbutane is CCCCS(C)(=O)=O.[C-]#[N+]c1cc2c(-c3cncc(N)c3Cl)c(C)[nH]c2cc1C.[C-]#[N+]c1cc2c(-c3cncc(N)c3Cl)c(C)n(CCCS(C)(=O)=O)c2cc1C.
What is the InChIKey of 4-chloro-5-(5-isocyano-2,6-dimethyl-1H-indol-3-yl)pyridin-3-amine;4-chloro-5-[5-isocyano-2,6-dimethyl-1-(3-methylsulfonylpropyl)indol-3-yl]pyridin-3-amine;1-methylsulfonylbutane?
The InChIKey is GJDJYRJBJOUFHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21ClN4O2S.C16H13ClN4.C5H12O2S/c1-12-8-18-14(9-17(12)23-3)19(15-10-24-11-16(22)20(15)21)13(2)25(18)6-5-7-28(4,26)27;1-8-4-14-10(5-13(8)19-3)15(9(2)21-14)11-6-20-7-12(18)16(11)17;1-3-4-5-8(2,6)7/h8-11H,5-7,22H2,1-2,4H3;4-7,21H,18H2,1-2H3;3-5H2,1-2H3.
What are the key properties of 4-chloro-5-(5-isocyano-2,6-dimethyl-1H-indol-3-yl)pyridin-3-amine;4-chloro-5-[5-isocyano-2,6-dimethyl-1-(3-methylsulfonylpropyl)indol-3-yl]pyridin-3-amine;1-methylsulfonylbutane?
4-chloro-5-(5-isocyano-2,6-dimethyl-1H-indol-3-yl)pyridin-3-amine;4-chloro-5-[5-isocyano-2,6-dimethyl-1-(3-methylsulfonylpropyl)indol-3-yl]pyridin-3-amine;1-methylsulfonylbutane has a molecular weight of 849.91 g/mol, XLogP of 10.01, 9 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-5-(5-isocyano-2,6-dimethyl-1H-indol-3-yl)pyridin-3-amine;4-chloro-5-[5-isocyano-2,6-dimethyl-1-(3-methylsulfonylpropyl)indol-3-yl]pyridin-3-amine;1-methylsulfonylbutane is sourced from PubChem (CID 158271958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).