methyl 6-chloro-2-[4-(chloromethyl)-5-[(Z)-prop-1-enyl]-1,3-thiazol-2-yl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-4-carboxylate

C20H19Cl2N3O2S — CID 156647596

IUPACmethyl 6-chloro-2-[4-(chloromethyl)-5-[(Z)-prop-1-enyl]-1,3-thiazol-2-yl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-4-carboxylate
SMILESC/C=C\c1sc(N2Cc3[nH]c4ccc(Cl)cc4c3C(C(=O)OC)C2)nc1CCl
InChIInChI=1S/C20H19Cl2N3O2S/c1-3-4-17-15(8-21)24-20(28-17)25-9-13(19(26)27-2)18-12-7-11(22)5-6-14(12)23-16(18)10-25/h3-7,13,23H,8-10H2,1-2H3/b4-3-
InChIKeyNVGGAEOYHKBFAV-ARJAWSKDSA-N
MW436.36 g/mol
LogP5.33
Rot. Bonds4

About methyl 6-chloro-2-[4-(chloromethyl)-5-[(Z)-prop-1-enyl]-1,3-thiazol-2-yl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-4-carboxylate

methyl 6-chloro-2-[4-(chloromethyl)-5-[(Z)-prop-1-enyl]-1,3-thiazol-2-yl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-4-carboxylate (PubChem CID 156647596) has the molecular formula C20H19Cl2N3O2S and a molecular weight of 436.36 g/mol. Its IUPAC name is methyl 6-chloro-2-[4-(chloromethyl)-5-[(Z)-prop-1-enyl]-1,3-thiazol-2-yl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-4-carboxylate.

Molecular Properties

Compound Namemethyl 6-chloro-2-[4-(chloromethyl)-5-[(Z)-prop-1-enyl]-1,3-thiazol-2-yl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-4-carboxylate
PubChem CID156647596
Molecular FormulaC20H19Cl2N3O2S
Molecular Weight436.36 g/mol
Exact Mass435.06
IUPAC Namemethyl 6-chloro-2-[4-(chloromethyl)-5-[(Z)-prop-1-enyl]-1,3-thiazol-2-yl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-4-carboxylate
SMILESC/C=C\c1sc(N2Cc3[nH]c4ccc(Cl)cc4c3C(C(=O)OC)C2)nc1CCl
InChIInChI=1S/C20H19Cl2N3O2S/c1-3-4-17-15(8-21)24-20(28-17)25-9-13(19(26)27-2)18-12-7-11(22)5-6-14(12)23-16(18)10-25/h3-7,13,23H,8-10H2,1-2H3/b4-3-
InChIKeyNVGGAEOYHKBFAV-ARJAWSKDSA-N
XLogP5.33
TPSA58.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500436.36
LogP ≤ 55.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

Analyze methyl 6-chloro-2-[4-(chloromethyl)-5-[(Z)-prop-1-enyl]-1,3-thiazol-2-yl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-4-carboxylate with MolForge

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Related Compounds

1-[6-chloro-2-[4-[(E)-2-chloroethenyl]-5-[(Z)-prop-1-enyl]-1,3-thiazol-2-yl]-1,3,4,9-tetrahydropyrido[3,4-b]indol-4-yl]ethanone
CID 156647594
propyl 6-chloro-2-(6-chloro-1,3-benzothiazol-2-yl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-4-carboxylate
CID 156647566
6-chloro-2-(6-chloro-1,3-benzothiazol-2-yl)-N,N-dimethyl-1,3,4,9-tetrahydropyrido[3,4-b]indole-4-carboxamide
CID 155519233
methyl 6-chloro-2-[(3-methylphenyl)methylamino]sulfanyl-1,3,4,9-tetrahydropyrido[3,4-b]indole-4-carboxylate
CID 153405481
methyl 6-chloro-2-[(2-chlorophenyl)methylamino]sulfanyl-1,3,4,9-tetrahydropyrido[3,4-b]indole-4-carboxylate
CID 153405452
methyl 6-chloro-2-[(3-chlorophenyl)sulfamoyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-4-carboxylate
CID 146388025
6-chloro-2-[6-chloro-4-(methoxymethoxymethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-1,3-benzothiazole
CID 155532367
[6-chloro-2-(6-methyl-1,3-benzothiazol-2-yl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-4-yl]methylhydrazine;prop-1-ene
CID 156647564
[6-chloro-2-(6-chloro-1,3-benzothiazol-2-yl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-4-yl]methanethiol
CID 156647547
4-[[6-chloro-2-(6-chloro-1,3-benzothiazol-2-yl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-4-yl]methylsulfanyl]-N-ethenylbut-3-en-1-imine;ethane
CID 156647567
(4R)-2-benzyl-6-chloro-4-ethenyl-1,3,4,9-tetrahydropyrido[3,4-b]indole
CID 11674200
1-(6-chloro-4-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)-2-[4-(trifluoromethyl)phenyl]ethanone
CID 162029795

Frequently Asked Questions

What is the IUPAC name of methyl 6-chloro-2-[4-(chloromethyl)-5-[(Z)-prop-1-enyl]-1,3-thiazol-2-yl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-4-carboxylate?
The IUPAC name of methyl 6-chloro-2-[4-(chloromethyl)-5-[(Z)-prop-1-enyl]-1,3-thiazol-2-yl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-4-carboxylate (CID 156647596) is methyl 6-chloro-2-[4-(chloromethyl)-5-[(Z)-prop-1-enyl]-1,3-thiazol-2-yl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-4-carboxylate.
What is the SMILES notation for methyl 6-chloro-2-[4-(chloromethyl)-5-[(Z)-prop-1-enyl]-1,3-thiazol-2-yl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-4-carboxylate?
The canonical SMILES for methyl 6-chloro-2-[4-(chloromethyl)-5-[(Z)-prop-1-enyl]-1,3-thiazol-2-yl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-4-carboxylate is C/C=C\c1sc(N2Cc3[nH]c4ccc(Cl)cc4c3C(C(=O)OC)C2)nc1CCl.
What is the InChIKey of methyl 6-chloro-2-[4-(chloromethyl)-5-[(Z)-prop-1-enyl]-1,3-thiazol-2-yl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-4-carboxylate?
The InChIKey is NVGGAEOYHKBFAV-ARJAWSKDSA-N. The full InChI is InChI=1S/C20H19Cl2N3O2S/c1-3-4-17-15(8-21)24-20(28-17)25-9-13(19(26)27-2)18-12-7-11(22)5-6-14(12)23-16(18)10-25/h3-7,13,23H,8-10H2,1-2H3/b4-3-.
What are the key properties of methyl 6-chloro-2-[4-(chloromethyl)-5-[(Z)-prop-1-enyl]-1,3-thiazol-2-yl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-4-carboxylate?
methyl 6-chloro-2-[4-(chloromethyl)-5-[(Z)-prop-1-enyl]-1,3-thiazol-2-yl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-4-carboxylate has a molecular weight of 436.36 g/mol, XLogP of 5.33, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-chloro-2-[4-(chloromethyl)-5-[(Z)-prop-1-enyl]-1,3-thiazol-2-yl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-4-carboxylate is sourced from PubChem (CID 156647596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).