methyl 8-chloro-1,3,4,5-tetrahydropyrido[4,3-b]indole-2-carboxylate

C13H13ClN2O2 — CID 113089288

IUPACmethyl 8-chloro-1,3,4,5-tetrahydropyrido[4,3-b]indole-2-carboxylate
SMILESCOC(=O)N1CCc2[nH]c3ccc(Cl)cc3c2C1
InChIInChI=1S/C13H13ClN2O2/c1-18-13(17)16-5-4-12-10(7-16)9-6-8(14)2-3-11(9)15-12/h2-3,6,15H,4-5,7H2,1H3
InChIKeyFWIUSQULRNXYDY-UHFFFAOYSA-N
MW264.71 g/mol
LogP2.95
Rot. Bonds

About methyl 8-chloro-1,3,4,5-tetrahydropyrido[4,3-b]indole-2-carboxylate

methyl 8-chloro-1,3,4,5-tetrahydropyrido[4,3-b]indole-2-carboxylate (PubChem CID 113089288) has the molecular formula C13H13ClN2O2 and a molecular weight of 264.71 g/mol. Its IUPAC name is methyl 8-chloro-1,3,4,5-tetrahydropyrido[4,3-b]indole-2-carboxylate.

Molecular Properties

Compound Namemethyl 8-chloro-1,3,4,5-tetrahydropyrido[4,3-b]indole-2-carboxylate
PubChem CID113089288
Molecular FormulaC13H13ClN2O2
Molecular Weight264.71 g/mol
Exact Mass264.07
IUPAC Namemethyl 8-chloro-1,3,4,5-tetrahydropyrido[4,3-b]indole-2-carboxylate
SMILESCOC(=O)N1CCc2[nH]c3ccc(Cl)cc3c2C1
InChIInChI=1S/C13H13ClN2O2/c1-18-13(17)16-5-4-12-10(7-16)9-6-8(14)2-3-11(9)15-12/h2-3,6,15H,4-5,7H2,1H3
InChIKeyFWIUSQULRNXYDY-UHFFFAOYSA-N
XLogP2.95
TPSA45.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.71
LogP ≤ 52.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(8-chloro-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-[1-(methoxymethyl)cyclobutyl]methanone
CID 70786279
methyl 1,3,4,5-tetrahydropyrido[4,3-b]indole-2-carboxylate
CID 23883966
1-(9-chloro-3,4,5,6-tetrahydro-1H-azepino[4,3-b]indol-2-yl)ethanone
CID 67357282
9-chloro-3,4,5,6-tetrahydro-1H-azepino[4,3-b]indole-2-carboxylic acid
CID 90294086
8-chloro-N-[3-(dimethylamino)-3-oxopropyl]-1,3,4,5-tetrahydropyrido[4,3-b]indole-2-carboxamide
CID 87038727
N-(4-carbamoylphenyl)-8-chloro-1,3,4,5-tetrahydropyrido[4,3-b]indole-2-carboxamide
CID 126810024
8-chloro-N-(1-pyridin-4-ylethyl)-1,3,4,5-tetrahydropyrido[4,3-b]indole-2-carboxamide
CID 87037959
8-chloro-N-[(6-methoxy-3-pyridinyl)methyl]-1,3,4,5-tetrahydropyrido[4,3-b]indole-2-carboxamide
CID 87038374
(8-chloro-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-[(2R)-oxolan-2-yl]methanone
CID 29134715
methyl 2-(4-methoxycarbonylbenzoyl)-1,3,4,5-tetrahydropyrido[4,3-b]indole-8-carboxylate
CID 32756389
(8-chloro-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-(5,6,7-trimethoxy-1-methylindol-2-yl)methanone
CID 29136888
(8-chloro-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-(oxolan-3-yl)methanone
CID 70749177

Frequently Asked Questions

What is the IUPAC name of methyl 8-chloro-1,3,4,5-tetrahydropyrido[4,3-b]indole-2-carboxylate?
The IUPAC name of methyl 8-chloro-1,3,4,5-tetrahydropyrido[4,3-b]indole-2-carboxylate (CID 113089288) is methyl 8-chloro-1,3,4,5-tetrahydropyrido[4,3-b]indole-2-carboxylate.
What is the SMILES notation for methyl 8-chloro-1,3,4,5-tetrahydropyrido[4,3-b]indole-2-carboxylate?
The canonical SMILES for methyl 8-chloro-1,3,4,5-tetrahydropyrido[4,3-b]indole-2-carboxylate is COC(=O)N1CCc2[nH]c3ccc(Cl)cc3c2C1.
What is the InChIKey of methyl 8-chloro-1,3,4,5-tetrahydropyrido[4,3-b]indole-2-carboxylate?
The InChIKey is FWIUSQULRNXYDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13ClN2O2/c1-18-13(17)16-5-4-12-10(7-16)9-6-8(14)2-3-11(9)15-12/h2-3,6,15H,4-5,7H2,1H3.
What are the key properties of methyl 8-chloro-1,3,4,5-tetrahydropyrido[4,3-b]indole-2-carboxylate?
methyl 8-chloro-1,3,4,5-tetrahydropyrido[4,3-b]indole-2-carboxylate has a molecular weight of 264.71 g/mol, XLogP of 2.95, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 8-chloro-1,3,4,5-tetrahydropyrido[4,3-b]indole-2-carboxylate is sourced from PubChem (CID 113089288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).