4-chloro-5-(5-isocyano-6-methyl-1H-indol-3-yl)pyridin-3-amine;4-chloro-5-[5-isocyano-6-methyl-1-(1-methylsulfonylpiperidin-4-yl)indol-3-yl]pyridin-3-amine;(1-methylsulfonylpiperidin-4-yl) methanesulfonate

C43H48Cl2N10O7S3 — CID 157252443

IUPAC4-chloro-5-(5-isocyano-6-methyl-1H-indol-3-yl)pyridin-3-amine;4-chloro-5-[5-isocyano-6-methyl-1-(1-methylsulfonylpiperidin-4-yl)indol-3-yl]pyridin-3-amine;(1-methylsulfonylpiperidin-4-yl) methanesulfonate
SMILESCS(=O)(=O)OC1CCN(S(C)(=O)=O)CC1.[C-]#[N+]c1cc2c(-c3cncc(N)c3Cl)c[nH]c2cc1C.[C-]#[N+]c1cc2c(-c3cncc(N)c3Cl)cn(C3CCN(S(C)(=O)=O)CC3)c2cc1C
InChIInChI=1S/C21H22ClN5O2S.C15H11ClN4.C7H15NO5S2/c1-13-8-20-15(9-19(13)24-2)17(16-10-25-11-18(23)21(16)22)12-27(20)14-4-6-26(7-5-14)30(3,28)29;1-8-3-14-9(4-13(8)18-2)10(6-20-14)11-5-19-7-12(17)15(11)16;1-14(9,10)8-5-3-7(4-6-8)13-15(2,11)12/h8-12,14H,4-7,23H2,1,3H3;3-7,20H,17H2,1H3;7H,3-6H2,1-2H3
InChIKeyAWMLXCCAPFJELX-UHFFFAOYSA-N
MW984.03 g/mol
LogP8.11
Rot. Bonds7

About 4-chloro-5-(5-isocyano-6-methyl-1H-indol-3-yl)pyridin-3-amine;4-chloro-5-[5-isocyano-6-methyl-1-(1-methylsulfonylpiperidin-4-yl)indol-3-yl]pyridin-3-amine;(1-methylsulfonylpiperidin-4-yl) methanesulfonate

4-chloro-5-(5-isocyano-6-methyl-1H-indol-3-yl)pyridin-3-amine;4-chloro-5-[5-isocyano-6-methyl-1-(1-methylsulfonylpiperidin-4-yl)indol-3-yl]pyridin-3-amine;(1-methylsulfonylpiperidin-4-yl) methanesulfonate (PubChem CID 157252443) has the molecular formula C43H48Cl2N10O7S3 and a molecular weight of 984.03 g/mol. Its IUPAC name is 4-chloro-5-(5-isocyano-6-methyl-1H-indol-3-yl)pyridin-3-amine;4-chloro-5-[5-isocyano-6-methyl-1-(1-methylsulfonylpiperidin-4-yl)indol-3-yl]pyridin-3-amine;(1-methylsulfonylpiperidin-4-yl) methanesulfonate.

Molecular Properties

Compound Name4-chloro-5-(5-isocyano-6-methyl-1H-indol-3-yl)pyridin-3-amine;4-chloro-5-[5-isocyano-6-methyl-1-(1-methylsulfonylpiperidin-4-yl)indol-3-yl]pyridin-3-amine;(1-methylsulfonylpiperidin-4-yl) methanesulfonate
PubChem CID157252443
Molecular FormulaC43H48Cl2N10O7S3
Molecular Weight984.03 g/mol
Exact Mass982.22
IUPAC Name4-chloro-5-(5-isocyano-6-methyl-1H-indol-3-yl)pyridin-3-amine;4-chloro-5-[5-isocyano-6-methyl-1-(1-methylsulfonylpiperidin-4-yl)indol-3-yl]pyridin-3-amine;(1-methylsulfonylpiperidin-4-yl) methanesulfonate
SMILESCS(=O)(=O)OC1CCN(S(C)(=O)=O)CC1.[C-]#[N+]c1cc2c(-c3cncc(N)c3Cl)c[nH]c2cc1C.[C-]#[N+]c1cc2c(-c3cncc(N)c3Cl)cn(C3CCN(S(C)(=O)=O)CC3)c2cc1C
InChIInChI=1S/C21H22ClN5O2S.C15H11ClN4.C7H15NO5S2/c1-13-8-20-15(9-19(13)24-2)17(16-10-25-11-18(23)21(16)22)12-27(20)14-4-6-26(7-5-14)30(3,28)29;1-8-3-14-9(4-13(8)18-2)10(6-20-14)11-5-19-7-12(17)15(11)16;1-14(9,10)8-5-3-7(4-6-8)13-15(2,11)12/h8-12,14H,4-7,23H2,1,3H3;3-7,20H,17H2,1H3;7H,3-6H2,1-2H3
InChIKeyAWMLXCCAPFJELX-UHFFFAOYSA-N
XLogP8.11
TPSA225.39 Ų
H-Bond Donors3
H-Bond Acceptors12
Rotatable Bonds7
Heavy Atoms65
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500984.03
LogP ≤ 58.11
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Analyze 4-chloro-5-(5-isocyano-6-methyl-1H-indol-3-yl)pyridin-3-amine;4-chloro-5-[5-isocyano-6-methyl-1-(1-methylsulfonylpiperidin-4-yl)indol-3-yl]pyridin-3-amine;(1-methylsulfonylpiperidin-4-yl) methanesulfonate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-chloro-5-(5-isocyano-6-methyl-1H-indol-3-yl)pyridin-3-amine;4-chloro-5-[5-isocyano-6-methyl-1-(1-methylsulfonylpiperidin-4-yl)indol-3-yl]pyridin-3-amine;(1-methylsulfonylpiperidin-4-yl) methanesulfonate?
The IUPAC name of 4-chloro-5-(5-isocyano-6-methyl-1H-indol-3-yl)pyridin-3-amine;4-chloro-5-[5-isocyano-6-methyl-1-(1-methylsulfonylpiperidin-4-yl)indol-3-yl]pyridin-3-amine;(1-methylsulfonylpiperidin-4-yl) methanesulfonate (CID 157252443) is 4-chloro-5-(5-isocyano-6-methyl-1H-indol-3-yl)pyridin-3-amine;4-chloro-5-[5-isocyano-6-methyl-1-(1-methylsulfonylpiperidin-4-yl)indol-3-yl]pyridin-3-amine;(1-methylsulfonylpiperidin-4-yl) methanesulfonate.
What is the SMILES notation for 4-chloro-5-(5-isocyano-6-methyl-1H-indol-3-yl)pyridin-3-amine;4-chloro-5-[5-isocyano-6-methyl-1-(1-methylsulfonylpiperidin-4-yl)indol-3-yl]pyridin-3-amine;(1-methylsulfonylpiperidin-4-yl) methanesulfonate?
The canonical SMILES for 4-chloro-5-(5-isocyano-6-methyl-1H-indol-3-yl)pyridin-3-amine;4-chloro-5-[5-isocyano-6-methyl-1-(1-methylsulfonylpiperidin-4-yl)indol-3-yl]pyridin-3-amine;(1-methylsulfonylpiperidin-4-yl) methanesulfonate is CS(=O)(=O)OC1CCN(S(C)(=O)=O)CC1.[C-]#[N+]c1cc2c(-c3cncc(N)c3Cl)c[nH]c2cc1C.[C-]#[N+]c1cc2c(-c3cncc(N)c3Cl)cn(C3CCN(S(C)(=O)=O)CC3)c2cc1C.
What is the InChIKey of 4-chloro-5-(5-isocyano-6-methyl-1H-indol-3-yl)pyridin-3-amine;4-chloro-5-[5-isocyano-6-methyl-1-(1-methylsulfonylpiperidin-4-yl)indol-3-yl]pyridin-3-amine;(1-methylsulfonylpiperidin-4-yl) methanesulfonate?
The InChIKey is AWMLXCCAPFJELX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22ClN5O2S.C15H11ClN4.C7H15NO5S2/c1-13-8-20-15(9-19(13)24-2)17(16-10-25-11-18(23)21(16)22)12-27(20)14-4-6-26(7-5-14)30(3,28)29;1-8-3-14-9(4-13(8)18-2)10(6-20-14)11-5-19-7-12(17)15(11)16;1-14(9,10)8-5-3-7(4-6-8)13-15(2,11)12/h8-12,14H,4-7,23H2,1,3H3;3-7,20H,17H2,1H3;7H,3-6H2,1-2H3.
What are the key properties of 4-chloro-5-(5-isocyano-6-methyl-1H-indol-3-yl)pyridin-3-amine;4-chloro-5-[5-isocyano-6-methyl-1-(1-methylsulfonylpiperidin-4-yl)indol-3-yl]pyridin-3-amine;(1-methylsulfonylpiperidin-4-yl) methanesulfonate?
4-chloro-5-(5-isocyano-6-methyl-1H-indol-3-yl)pyridin-3-amine;4-chloro-5-[5-isocyano-6-methyl-1-(1-methylsulfonylpiperidin-4-yl)indol-3-yl]pyridin-3-amine;(1-methylsulfonylpiperidin-4-yl) methanesulfonate has a molecular weight of 984.03 g/mol, XLogP of 8.11, 7 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-5-(5-isocyano-6-methyl-1H-indol-3-yl)pyridin-3-amine;4-chloro-5-[5-isocyano-6-methyl-1-(1-methylsulfonylpiperidin-4-yl)indol-3-yl]pyridin-3-amine;(1-methylsulfonylpiperidin-4-yl) methanesulfonate is sourced from PubChem (CID 157252443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).