4-chloro-5-(5-isocyano-6-methyl-1H-indol-3-yl)pyridin-3-amine;methyl 3-[3-(5-amino-4-chloro-3-pyridinyl)-5-isocyano-6-methylindol-1-yl]cyclobutane-1-carboxylate;methyl 3-(4-methylphenyl)sulfonyloxycyclobutane-1-carboxylate

C49H46Cl2N8O7S — CID 158105071

IUPAC4-chloro-5-(5-isocyano-6-methyl-1H-indol-3-yl)pyridin-3-amine;methyl 3-[3-(5-amino-4-chloro-3-pyridinyl)-5-isocyano-6-methylindol-1-yl]cyclobutane-1-carboxylate;methyl 3-(4-methylphenyl)sulfonyloxycyclobutane-1-carboxylate
SMILESCOC(=O)C1CC(OS(=O)(=O)c2ccc(C)cc2)C1.[C-]#[N+]c1cc2c(-c3cncc(N)c3Cl)c[nH]c2cc1C.[C-]#[N+]c1cc2c(-c3cncc(N)c3Cl)cn(C3CC(C(=O)OC)C3)c2cc1C
InChIInChI=1S/C21H19ClN4O2.C15H11ClN4.C13H16O5S/c1-11-4-19-14(7-18(11)24-2)16(15-8-25-9-17(23)20(15)22)10-26(19)13-5-12(6-13)21(27)28-3;1-8-3-14-9(4-13(8)18-2)10(6-20-14)11-5-19-7-12(17)15(11)16;1-9-3-5-12(6-4-9)19(15,16)18-11-7-10(8-11)13(14)17-2/h4,7-10,12-13H,5-6,23H2,1,3H3;3-7,20H,17H2,1H3;3-6,10-11H,7-8H2,1-2H3
InChIKeyFPSQROPKUCCBSK-UHFFFAOYSA-N
MW961.93 g/mol
LogP10.90
Rot. Bonds8

About 4-chloro-5-(5-isocyano-6-methyl-1H-indol-3-yl)pyridin-3-amine;methyl 3-[3-(5-amino-4-chloro-3-pyridinyl)-5-isocyano-6-methylindol-1-yl]cyclobutane-1-carboxylate;methyl 3-(4-methylphenyl)sulfonyloxycyclobutane-1-carboxylate

4-chloro-5-(5-isocyano-6-methyl-1H-indol-3-yl)pyridin-3-amine;methyl 3-[3-(5-amino-4-chloro-3-pyridinyl)-5-isocyano-6-methylindol-1-yl]cyclobutane-1-carboxylate;methyl 3-(4-methylphenyl)sulfonyloxycyclobutane-1-carboxylate (PubChem CID 158105071) has the molecular formula C49H46Cl2N8O7S and a molecular weight of 961.93 g/mol. Its IUPAC name is 4-chloro-5-(5-isocyano-6-methyl-1H-indol-3-yl)pyridin-3-amine;methyl 3-[3-(5-amino-4-chloro-3-pyridinyl)-5-isocyano-6-methylindol-1-yl]cyclobutane-1-carboxylate;methyl 3-(4-methylphenyl)sulfonyloxycyclobutane-1-carboxylate.

Molecular Properties

Compound Name4-chloro-5-(5-isocyano-6-methyl-1H-indol-3-yl)pyridin-3-amine;methyl 3-[3-(5-amino-4-chloro-3-pyridinyl)-5-isocyano-6-methylindol-1-yl]cyclobutane-1-carboxylate;methyl 3-(4-methylphenyl)sulfonyloxycyclobutane-1-carboxylate
PubChem CID158105071
Molecular FormulaC49H46Cl2N8O7S
Molecular Weight961.93 g/mol
Exact Mass960.26
IUPAC Name4-chloro-5-(5-isocyano-6-methyl-1H-indol-3-yl)pyridin-3-amine;methyl 3-[3-(5-amino-4-chloro-3-pyridinyl)-5-isocyano-6-methylindol-1-yl]cyclobutane-1-carboxylate;methyl 3-(4-methylphenyl)sulfonyloxycyclobutane-1-carboxylate
SMILESCOC(=O)C1CC(OS(=O)(=O)c2ccc(C)cc2)C1.[C-]#[N+]c1cc2c(-c3cncc(N)c3Cl)c[nH]c2cc1C.[C-]#[N+]c1cc2c(-c3cncc(N)c3Cl)cn(C3CC(C(=O)OC)C3)c2cc1C
InChIInChI=1S/C21H19ClN4O2.C15H11ClN4.C13H16O5S/c1-11-4-19-14(7-18(11)24-2)16(15-8-25-9-17(23)20(15)22)10-26(19)13-5-12(6-13)21(27)28-3;1-8-3-14-9(4-13(8)18-2)10(6-20-14)11-5-19-7-12(17)15(11)16;1-9-3-5-12(6-4-9)19(15,16)18-11-7-10(8-11)13(14)17-2/h4,7-10,12-13H,5-6,23H2,1,3H3;3-7,20H,17H2,1H3;3-6,10-11H,7-8H2,1-2H3
InChIKeyFPSQROPKUCCBSK-UHFFFAOYSA-N
XLogP10.90
TPSA203.23 Ų
H-Bond Donors3
H-Bond Acceptors12
Rotatable Bonds8
Heavy Atoms67
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500961.93
LogP ≤ 510.90
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'}

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-5-(5-isocyano-6-methyl-1H-indol-3-yl)pyridin-3-amine;methyl 3-[3-(5-amino-4-chloro-3-pyridinyl)-5-isocyano-6-methylindol-1-yl]cyclobutane-1-carboxylate;methyl 3-(4-methylphenyl)sulfonyloxycyclobutane-1-carboxylate?
The IUPAC name of 4-chloro-5-(5-isocyano-6-methyl-1H-indol-3-yl)pyridin-3-amine;methyl 3-[3-(5-amino-4-chloro-3-pyridinyl)-5-isocyano-6-methylindol-1-yl]cyclobutane-1-carboxylate;methyl 3-(4-methylphenyl)sulfonyloxycyclobutane-1-carboxylate (CID 158105071) is 4-chloro-5-(5-isocyano-6-methyl-1H-indol-3-yl)pyridin-3-amine;methyl 3-[3-(5-amino-4-chloro-3-pyridinyl)-5-isocyano-6-methylindol-1-yl]cyclobutane-1-carboxylate;methyl 3-(4-methylphenyl)sulfonyloxycyclobutane-1-carboxylate.
What is the SMILES notation for 4-chloro-5-(5-isocyano-6-methyl-1H-indol-3-yl)pyridin-3-amine;methyl 3-[3-(5-amino-4-chloro-3-pyridinyl)-5-isocyano-6-methylindol-1-yl]cyclobutane-1-carboxylate;methyl 3-(4-methylphenyl)sulfonyloxycyclobutane-1-carboxylate?
The canonical SMILES for 4-chloro-5-(5-isocyano-6-methyl-1H-indol-3-yl)pyridin-3-amine;methyl 3-[3-(5-amino-4-chloro-3-pyridinyl)-5-isocyano-6-methylindol-1-yl]cyclobutane-1-carboxylate;methyl 3-(4-methylphenyl)sulfonyloxycyclobutane-1-carboxylate is COC(=O)C1CC(OS(=O)(=O)c2ccc(C)cc2)C1.[C-]#[N+]c1cc2c(-c3cncc(N)c3Cl)c[nH]c2cc1C.[C-]#[N+]c1cc2c(-c3cncc(N)c3Cl)cn(C3CC(C(=O)OC)C3)c2cc1C.
What is the InChIKey of 4-chloro-5-(5-isocyano-6-methyl-1H-indol-3-yl)pyridin-3-amine;methyl 3-[3-(5-amino-4-chloro-3-pyridinyl)-5-isocyano-6-methylindol-1-yl]cyclobutane-1-carboxylate;methyl 3-(4-methylphenyl)sulfonyloxycyclobutane-1-carboxylate?
The InChIKey is FPSQROPKUCCBSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19ClN4O2.C15H11ClN4.C13H16O5S/c1-11-4-19-14(7-18(11)24-2)16(15-8-25-9-17(23)20(15)22)10-26(19)13-5-12(6-13)21(27)28-3;1-8-3-14-9(4-13(8)18-2)10(6-20-14)11-5-19-7-12(17)15(11)16;1-9-3-5-12(6-4-9)19(15,16)18-11-7-10(8-11)13(14)17-2/h4,7-10,12-13H,5-6,23H2,1,3H3;3-7,20H,17H2,1H3;3-6,10-11H,7-8H2,1-2H3.
What are the key properties of 4-chloro-5-(5-isocyano-6-methyl-1H-indol-3-yl)pyridin-3-amine;methyl 3-[3-(5-amino-4-chloro-3-pyridinyl)-5-isocyano-6-methylindol-1-yl]cyclobutane-1-carboxylate;methyl 3-(4-methylphenyl)sulfonyloxycyclobutane-1-carboxylate?
4-chloro-5-(5-isocyano-6-methyl-1H-indol-3-yl)pyridin-3-amine;methyl 3-[3-(5-amino-4-chloro-3-pyridinyl)-5-isocyano-6-methylindol-1-yl]cyclobutane-1-carboxylate;methyl 3-(4-methylphenyl)sulfonyloxycyclobutane-1-carboxylate has a molecular weight of 961.93 g/mol, XLogP of 10.90, 8 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;methyl 3-[3-(5-amino-4-chloro-3-pyridinyl)-5-isocyano-6-methylindol-1-yl]cyclobutane-1-carboxylate;methyl 3-(4-methylphenyl)sulfonyloxycyclobutane-1-carboxylate is sourced from PubChem (CID 158105071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).