1-[3-[3-(5-amino-4-chloro-3-pyridinyl)-5-isocyano-6-methylindol-1-yl]pyrrolidin-1-yl]propan-1-one;4-chloro-5-(5-isocyano-6-methyl-1H-indol-3-yl)pyridin-3-amine;[3-(methylcarbamoyl)cyclopentyl] 4-methylbenzenesulfonate

C51H52Cl2N10O5S — CID 159559391

IUPAC1-[3-[3-(5-amino-4-chloro-3-pyridinyl)-5-isocyano-6-methylindol-1-yl]pyrrolidin-1-yl]propan-1-one;4-chloro-5-(5-isocyano-6-methyl-1H-indol-3-yl)pyridin-3-amine;[3-(methylcarbamoyl)cyclopentyl] 4-methylbenzenesulfonate
SMILESCNC(=O)C1CCC(OS(=O)(=O)c2ccc(C)cc2)C1.[C-]#[N+]c1cc2c(-c3cncc(N)c3Cl)c[nH]c2cc1C.[C-]#[N+]c1cc2c(-c3cncc(N)c3Cl)cn(C3CCN(C(=O)CC)C3)c2cc1C
InChIInChI=1S/C22H22ClN5O.C15H11ClN4.C14H19NO4S/c1-4-21(29)27-6-5-14(11-27)28-12-17(16-9-26-10-18(24)22(16)23)15-8-19(25-3)13(2)7-20(15)28;1-8-3-14-9(4-13(8)18-2)10(6-20-14)11-5-19-7-12(17)15(11)16;1-10-3-7-13(8-4-10)20(17,18)19-12-6-5-11(9-12)14(16)15-2/h7-10,12,14H,4-6,11,24H2,1-2H3;3-7,20H,17H2,1H3;3-4,7-8,11-12H,5-6,9H2,1-2H3,(H,15,16)
InChIKeyMGKHMWRELLZISI-UHFFFAOYSA-N
MW988.01 g/mol
LogP10.92
Rot. Bonds8

About 1-[3-[3-(5-amino-4-chloro-3-pyridinyl)-5-isocyano-6-methylindol-1-yl]pyrrolidin-1-yl]propan-1-one;4-chloro-5-(5-isocyano-6-methyl-1H-indol-3-yl)pyridin-3-amine;[3-(methylcarbamoyl)cyclopentyl] 4-methylbenzenesulfonate

1-[3-[3-(5-amino-4-chloro-3-pyridinyl)-5-isocyano-6-methylindol-1-yl]pyrrolidin-1-yl]propan-1-one;4-chloro-5-(5-isocyano-6-methyl-1H-indol-3-yl)pyridin-3-amine;[3-(methylcarbamoyl)cyclopentyl] 4-methylbenzenesulfonate (PubChem CID 159559391) has the molecular formula C51H52Cl2N10O5S and a molecular weight of 988.01 g/mol. Its IUPAC name is 1-[3-[3-(5-amino-4-chloro-3-pyridinyl)-5-isocyano-6-methylindol-1-yl]pyrrolidin-1-yl]propan-1-one;4-chloro-5-(5-isocyano-6-methyl-1H-indol-3-yl)pyridin-3-amine;[3-(methylcarbamoyl)cyclopentyl] 4-methylbenzenesulfonate.

Molecular Properties

Compound Name1-[3-[3-(5-amino-4-chloro-3-pyridinyl)-5-isocyano-6-methylindol-1-yl]pyrrolidin-1-yl]propan-1-one;4-chloro-5-(5-isocyano-6-methyl-1H-indol-3-yl)pyridin-3-amine;[3-(methylcarbamoyl)cyclopentyl] 4-methylbenzenesulfonate
PubChem CID159559391
Molecular FormulaC51H52Cl2N10O5S
Molecular Weight988.01 g/mol
Exact Mass986.32
IUPAC Name1-[3-[3-(5-amino-4-chloro-3-pyridinyl)-5-isocyano-6-methylindol-1-yl]pyrrolidin-1-yl]propan-1-one;4-chloro-5-(5-isocyano-6-methyl-1H-indol-3-yl)pyridin-3-amine;[3-(methylcarbamoyl)cyclopentyl] 4-methylbenzenesulfonate
SMILESCNC(=O)C1CCC(OS(=O)(=O)c2ccc(C)cc2)C1.[C-]#[N+]c1cc2c(-c3cncc(N)c3Cl)c[nH]c2cc1C.[C-]#[N+]c1cc2c(-c3cncc(N)c3Cl)cn(C3CCN(C(=O)CC)C3)c2cc1C
InChIInChI=1S/C22H22ClN5O.C15H11ClN4.C14H19NO4S/c1-4-21(29)27-6-5-14(11-27)28-12-17(16-9-26-10-18(24)22(16)23)15-8-19(25-3)13(2)7-20(15)28;1-8-3-14-9(4-13(8)18-2)10(6-20-14)11-5-19-7-12(17)15(11)16;1-10-3-7-13(8-4-10)20(17,18)19-12-6-5-11(9-12)14(16)15-2/h7-10,12,14H,4-6,11,24H2,1-2H3;3-7,20H,17H2,1H3;3-4,7-8,11-12H,5-6,9H2,1-2H3,(H,15,16)
InChIKeyMGKHMWRELLZISI-UHFFFAOYSA-N
XLogP10.92
TPSA200.04 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms69
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500988.01
LogP ≤ 510.92
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze 1-[3-[3-(5-amino-4-chloro-3-pyridinyl)-5-isocyano-6-methylindol-1-yl]pyrrolidin-1-yl]propan-1-one;4-chloro-5-(5-isocyano-6-methyl-1H-indol-3-yl)pyridin-3-amine;[3-(methylcarbamoyl)cyclopentyl] 4-methylbenzenesulfonate with MolForge

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Related Compounds

(1-acetylpyrrolidin-3-yl) 4-methylbenzenesulfonate;1-[3-[3-(5-amino-4-chloro-3-pyridinyl)-5-isocyano-6-methylindol-1-yl]pyrrolidin-1-yl]ethanone;4-chloro-5-(5-isocyano-6-methyl-1H-indol-3-yl)pyridin-3-amine
CID 161482786
4-chloro-5-[5-isocyano-6-methyl-1-[(3R)-1-(prop-1-en-2-ylamino)pyrrolidin-3-yl]indol-3-yl]pyridin-3-amine
CID 161070459
1-[4-[3-(4-chloro-5-methyl-3-pyridinyl)-5-isocyano-6-methylindol-1-yl]cyclohexyl]ethanone
CID 158070918
3-[3-(4-chloro-5-methyl-3-pyridinyl)-5-isocyano-6-methylindol-1-yl]thietane 1,1-dioxide;3-(2-cyano-3-methylphenyl)-1-(3-hydroxypropyl)-6-methylindole-5-carbonitrile;3-(2-fluoro-3-methylphenyl)-1-[3-(3-hydroxypropoxy)propyl]-6-methylindole-5-carbonitrile;methyl 4-[3-(4-chloro-5-methyl-3-pyridinyl)-5-isocyano-6-methylindol-1-yl]cyclohexane-1-carboxylate
CID 160733254
3-(4-methylphenyl)sulfonyloxypyrrolidine-1-carboxylic acid;2-methylpropane
CID 173127840
[3-(4-bromopyrazol-1-yl)cyclopentyl] 4-methylbenzenesulfonate
CID 168945269
3-(5-amino-4-methyl-3-pyridinyl)-1-[(1S,3R)-3-hydroxycyclopentyl]-6-methylindole-5-carbonitrile
CID 154628646
(1-prop-2-enoylpiperidin-4-yl) 4-methylbenzenesulfonate
CID 90303703
(1-acetylazetidin-3-yl) 4-methylbenzenesulfonate
CID 154632471
tert-butyl (4R)-4-(4-methylphenyl)sulfonyloxyazepane-1-carboxylate
CID 129258854
4-N-methyl-1-N-(4-methylphenyl)sulfonylpiperidine-1,4-dicarboxamide
CID 110350771
ethyl 4-(methylcarbamoyl)piperidine-1-carboxylate
CID 60637131

Frequently Asked Questions

What is the IUPAC name of 1-[3-[3-(5-amino-4-chloro-3-pyridinyl)-5-isocyano-6-methylindol-1-yl]pyrrolidin-1-yl]propan-1-one;4-chloro-5-(5-isocyano-6-methyl-1H-indol-3-yl)pyridin-3-amine;[3-(methylcarbamoyl)cyclopentyl] 4-methylbenzenesulfonate?
The IUPAC name of 1-[3-[3-(5-amino-4-chloro-3-pyridinyl)-5-isocyano-6-methylindol-1-yl]pyrrolidin-1-yl]propan-1-one;4-chloro-5-(5-isocyano-6-methyl-1H-indol-3-yl)pyridin-3-amine;[3-(methylcarbamoyl)cyclopentyl] 4-methylbenzenesulfonate (CID 159559391) is 1-[3-[3-(5-amino-4-chloro-3-pyridinyl)-5-isocyano-6-methylindol-1-yl]pyrrolidin-1-yl]propan-1-one;4-chloro-5-(5-isocyano-6-methyl-1H-indol-3-yl)pyridin-3-amine;[3-(methylcarbamoyl)cyclopentyl] 4-methylbenzenesulfonate.
What is the SMILES notation for 1-[3-[3-(5-amino-4-chloro-3-pyridinyl)-5-isocyano-6-methylindol-1-yl]pyrrolidin-1-yl]propan-1-one;4-chloro-5-(5-isocyano-6-methyl-1H-indol-3-yl)pyridin-3-amine;[3-(methylcarbamoyl)cyclopentyl] 4-methylbenzenesulfonate?
The canonical SMILES for 1-[3-[3-(5-amino-4-chloro-3-pyridinyl)-5-isocyano-6-methylindol-1-yl]pyrrolidin-1-yl]propan-1-one;4-chloro-5-(5-isocyano-6-methyl-1H-indol-3-yl)pyridin-3-amine;[3-(methylcarbamoyl)cyclopentyl] 4-methylbenzenesulfonate is CNC(=O)C1CCC(OS(=O)(=O)c2ccc(C)cc2)C1.[C-]#[N+]c1cc2c(-c3cncc(N)c3Cl)c[nH]c2cc1C.[C-]#[N+]c1cc2c(-c3cncc(N)c3Cl)cn(C3CCN(C(=O)CC)C3)c2cc1C.
What is the InChIKey of 1-[3-[3-(5-amino-4-chloro-3-pyridinyl)-5-isocyano-6-methylindol-1-yl]pyrrolidin-1-yl]propan-1-one;4-chloro-5-(5-isocyano-6-methyl-1H-indol-3-yl)pyridin-3-amine;[3-(methylcarbamoyl)cyclopentyl] 4-methylbenzenesulfonate?
The InChIKey is MGKHMWRELLZISI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22ClN5O.C15H11ClN4.C14H19NO4S/c1-4-21(29)27-6-5-14(11-27)28-12-17(16-9-26-10-18(24)22(16)23)15-8-19(25-3)13(2)7-20(15)28;1-8-3-14-9(4-13(8)18-2)10(6-20-14)11-5-19-7-12(17)15(11)16;1-10-3-7-13(8-4-10)20(17,18)19-12-6-5-11(9-12)14(16)15-2/h7-10,12,14H,4-6,11,24H2,1-2H3;3-7,20H,17H2,1H3;3-4,7-8,11-12H,5-6,9H2,1-2H3,(H,15,16).
What are the key properties of 1-[3-[3-(5-amino-4-chloro-3-pyridinyl)-5-isocyano-6-methylindol-1-yl]pyrrolidin-1-yl]propan-1-one;4-chloro-5-(5-isocyano-6-methyl-1H-indol-3-yl)pyridin-3-amine;[3-(methylcarbamoyl)cyclopentyl] 4-methylbenzenesulfonate?
1-[3-[3-(5-amino-4-chloro-3-pyridinyl)-5-isocyano-6-methylindol-1-yl]pyrrolidin-1-yl]propan-1-one;4-chloro-5-(5-isocyano-6-methyl-1H-indol-3-yl)pyridin-3-amine;[3-(methylcarbamoyl)cyclopentyl] 4-methylbenzenesulfonate has a molecular weight of 988.01 g/mol, XLogP of 10.92, 8 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[3-(5-amino-4-chloro-3-pyridinyl)-5-isocyano-6-methylindol-1-yl]pyrrolidin-1-yl]propan-1-one;4-chloro-5-(5-isocyano-6-methyl-1H-indol-3-yl)pyridin-3-amine;[3-(methylcarbamoyl)cyclopentyl] 4-methylbenzenesulfonate is sourced from PubChem (CID 159559391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).