4-[(1S,3S)-6-chloro-3-methyl-2-prop-2-ynoyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-N-cyclopropyl-3-fluorobenzenesulfonamide;2-chloro-1-methylpyridin-1-ium;4-[(1S,3S)-6-chloro-3-methyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl]-N-cyclopropyl-3-fluorobenzenesulfonamide;prop-2-ynoic acid;hydroiodide

C54H52Cl3F2IN7O7S2+ — CID 162209224

IUPAC4-[(1S,3S)-6-chloro-3-methyl-2-prop-2-ynoyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-N-cyclopropyl-3-fluorobenzenesulfonamide;2-chloro-1-methylpyridin-1-ium;4-[(1S,3S)-6-chloro-3-methyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl]-N-cyclopropyl-3-fluorobenzenesulfonamide;prop-2-ynoic acid;hydroiodide
SMILESC#CC(=O)N1[C@@H](c2ccc(S(=O)(=O)NC3CC3)cc2F)c2[nH]c3ccc(Cl)cc3c2C[C@@H]1C.C#CC(=O)O.C[C@H]1Cc2c([nH]c3ccc(Cl)cc23)[C@H](c2ccc(S(=O)(=O)NC3CC3)cc2F)N1.C[n+]1ccccc1Cl.I
InChIInChI=1S/C24H21ClFN3O3S.C21H21ClFN3O2S.C6H7ClN.C3H2O2.HI/c1-3-22(30)29-13(2)10-19-18-11-14(25)4-9-21(18)27-23(19)24(29)17-8-7-16(12-20(17)26)33(31,32)28-15-5-6-15;1-11-8-17-16-9-12(22)2-7-19(16)25-21(17)20(24-11)15-6-5-14(10-18(15)23)29(27,28)26-13-3-4-13;1-8-5-3-2-4-6(8)7;1-2-3(4)5;/h1,4,7-9,11-13,15,24,27-28H,5-6,10H2,2H3;2,5-7,9-11,13,20,24-26H,3-4,8H2,1H3;2-5H,1H3;1H,(H,4,5);1H/q;;+1;;/t13-,24-;11-,20-;;;/m00.../s1
InChIKeyMPZTVNVSXHZLCD-PWTBTUIHSA-N
MW1246.44 g/mol
LogP9.41
Rot. Bonds8

About 4-[(1S,3S)-6-chloro-3-methyl-2-prop-2-ynoyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-N-cyclopropyl-3-fluorobenzenesulfonamide;2-chloro-1-methylpyridin-1-ium;4-[(1S,3S)-6-chloro-3-methyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl]-N-cyclopropyl-3-fluorobenzenesulfonamide;prop-2-ynoic acid;hydroiodide

4-[(1S,3S)-6-chloro-3-methyl-2-prop-2-ynoyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-N-cyclopropyl-3-fluorobenzenesulfonamide;2-chloro-1-methylpyridin-1-ium;4-[(1S,3S)-6-chloro-3-methyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl]-N-cyclopropyl-3-fluorobenzenesulfonamide;prop-2-ynoic acid;hydroiodide (PubChem CID 162209224) has the molecular formula C54H52Cl3F2IN7O7S2+ and a molecular weight of 1246.44 g/mol. Its IUPAC name is 4-[(1S,3S)-6-chloro-3-methyl-2-prop-2-ynoyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-N-cyclopropyl-3-fluorobenzenesulfonamide;2-chloro-1-methylpyridin-1-ium;4-[(1S,3S)-6-chloro-3-methyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl]-N-cyclopropyl-3-fluorobenzenesulfonamide;prop-2-ynoic acid;hydroiodide.

Molecular Properties

Compound Name4-[(1S,3S)-6-chloro-3-methyl-2-prop-2-ynoyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-N-cyclopropyl-3-fluorobenzenesulfonamide;2-chloro-1-methylpyridin-1-ium;4-[(1S,3S)-6-chloro-3-methyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl]-N-cyclopropyl-3-fluorobenzenesulfonamide;prop-2-ynoic acid;hydroiodide
PubChem CID162209224
Molecular FormulaC54H52Cl3F2IN7O7S2+
Molecular Weight1246.44 g/mol
Exact Mass1244.14
IUPAC Name4-[(1S,3S)-6-chloro-3-methyl-2-prop-2-ynoyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-N-cyclopropyl-3-fluorobenzenesulfonamide;2-chloro-1-methylpyridin-1-ium;4-[(1S,3S)-6-chloro-3-methyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl]-N-cyclopropyl-3-fluorobenzenesulfonamide;prop-2-ynoic acid;hydroiodide
SMILESC#CC(=O)N1[C@@H](c2ccc(S(=O)(=O)NC3CC3)cc2F)c2[nH]c3ccc(Cl)cc3c2C[C@@H]1C.C#CC(=O)O.C[C@H]1Cc2c([nH]c3ccc(Cl)cc23)[C@H](c2ccc(S(=O)(=O)NC3CC3)cc2F)N1.C[n+]1ccccc1Cl.I
InChIInChI=1S/C24H21ClFN3O3S.C21H21ClFN3O2S.C6H7ClN.C3H2O2.HI/c1-3-22(30)29-13(2)10-19-18-11-14(25)4-9-21(18)27-23(19)24(29)17-8-7-16(12-20(17)26)33(31,32)28-15-5-6-15;1-11-8-17-16-9-12(22)2-7-19(16)25-21(17)20(24-11)15-6-5-14(10-18(15)23)29(27,28)26-13-3-4-13;1-8-5-3-2-4-6(8)7;1-2-3(4)5;/h1,4,7-9,11-13,15,24,27-28H,5-6,10H2,2H3;2,5-7,9-11,13,20,24-26H,3-4,8H2,1H3;2-5H,1H3;1H,(H,4,5);1H/q;;+1;;/t13-,24-;11-,20-;;;/m00.../s1
InChIKeyMPZTVNVSXHZLCD-PWTBTUIHSA-N
XLogP9.41
TPSA197.44 Ų
H-Bond Donors6
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms76
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001246.44
LogP ≤ 59.41
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze 4-[(1S,3S)-6-chloro-3-methyl-2-prop-2-ynoyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-N-cyclopropyl-3-fluorobenzenesulfonamide;2-chloro-1-methylpyridin-1-ium;4-[(1S,3S)-6-chloro-3-methyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl]-N-cyclopropyl-3-fluorobenzenesulfonamide;prop-2-ynoic acid;hydroiodide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[(1S,3S)-6-chloro-3-methyl-2-prop-2-ynoyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-N-cyclopropyl-3-fluorobenzenesulfonamide;2-chloro-1-methylpyridin-1-ium;4-[(1S,3S)-6-chloro-3-methyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl]-N-cyclopropyl-3-fluorobenzenesulfonamide;prop-2-ynoic acid;hydroiodide?
The IUPAC name of 4-[(1S,3S)-6-chloro-3-methyl-2-prop-2-ynoyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-N-cyclopropyl-3-fluorobenzenesulfonamide;2-chloro-1-methylpyridin-1-ium;4-[(1S,3S)-6-chloro-3-methyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl]-N-cyclopropyl-3-fluorobenzenesulfonamide;prop-2-ynoic acid;hydroiodide (CID 162209224) is 4-[(1S,3S)-6-chloro-3-methyl-2-prop-2-ynoyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-N-cyclopropyl-3-fluorobenzenesulfonamide;2-chloro-1-methylpyridin-1-ium;4-[(1S,3S)-6-chloro-3-methyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl]-N-cyclopropyl-3-fluorobenzenesulfonamide;prop-2-ynoic acid;hydroiodide.
What is the SMILES notation for 4-[(1S,3S)-6-chloro-3-methyl-2-prop-2-ynoyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-N-cyclopropyl-3-fluorobenzenesulfonamide;2-chloro-1-methylpyridin-1-ium;4-[(1S,3S)-6-chloro-3-methyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl]-N-cyclopropyl-3-fluorobenzenesulfonamide;prop-2-ynoic acid;hydroiodide?
The canonical SMILES for 4-[(1S,3S)-6-chloro-3-methyl-2-prop-2-ynoyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-N-cyclopropyl-3-fluorobenzenesulfonamide;2-chloro-1-methylpyridin-1-ium;4-[(1S,3S)-6-chloro-3-methyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl]-N-cyclopropyl-3-fluorobenzenesulfonamide;prop-2-ynoic acid;hydroiodide is C#CC(=O)N1[C@@H](c2ccc(S(=O)(=O)NC3CC3)cc2F)c2[nH]c3ccc(Cl)cc3c2C[C@@H]1C.C#CC(=O)O.C[C@H]1Cc2c([nH]c3ccc(Cl)cc23)[C@H](c2ccc(S(=O)(=O)NC3CC3)cc2F)N1.C[n+]1ccccc1Cl.I.
What is the InChIKey of 4-[(1S,3S)-6-chloro-3-methyl-2-prop-2-ynoyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-N-cyclopropyl-3-fluorobenzenesulfonamide;2-chloro-1-methylpyridin-1-ium;4-[(1S,3S)-6-chloro-3-methyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl]-N-cyclopropyl-3-fluorobenzenesulfonamide;prop-2-ynoic acid;hydroiodide?
The InChIKey is MPZTVNVSXHZLCD-PWTBTUIHSA-N. The full InChI is InChI=1S/C24H21ClFN3O3S.C21H21ClFN3O2S.C6H7ClN.C3H2O2.HI/c1-3-22(30)29-13(2)10-19-18-11-14(25)4-9-21(18)27-23(19)24(29)17-8-7-16(12-20(17)26)33(31,32)28-15-5-6-15;1-11-8-17-16-9-12(22)2-7-19(16)25-21(17)20(24-11)15-6-5-14(10-18(15)23)29(27,28)26-13-3-4-13;1-8-5-3-2-4-6(8)7;1-2-3(4)5;/h1,4,7-9,11-13,15,24,27-28H,5-6,10H2,2H3;2,5-7,9-11,13,20,24-26H,3-4,8H2,1H3;2-5H,1H3;1H,(H,4,5);1H/q;;+1;;/t13-,24-;11-,20-;;;/m00.../s1.
What are the key properties of 4-[(1S,3S)-6-chloro-3-methyl-2-prop-2-ynoyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-N-cyclopropyl-3-fluorobenzenesulfonamide;2-chloro-1-methylpyridin-1-ium;4-[(1S,3S)-6-chloro-3-methyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl]-N-cyclopropyl-3-fluorobenzenesulfonamide;prop-2-ynoic acid;hydroiodide?
4-[(1S,3S)-6-chloro-3-methyl-2-prop-2-ynoyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-N-cyclopropyl-3-fluorobenzenesulfonamide;2-chloro-1-methylpyridin-1-ium;4-[(1S,3S)-6-chloro-3-methyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl]-N-cyclopropyl-3-fluorobenzenesulfonamide;prop-2-ynoic acid;hydroiodide has a molecular weight of 1246.44 g/mol, XLogP of 9.41, 8 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1S,3S)-6-chloro-3-methyl-2-prop-2-ynoyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-N-cyclopropyl-3-fluorobenzenesulfonamide;2-chloro-1-methylpyridin-1-ium;4-[(1S,3S)-6-chloro-3-methyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl]-N-cyclopropyl-3-fluorobenzenesulfonamide;prop-2-ynoic acid;hydroiodide is sourced from PubChem (CID 162209224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).