1-chloro-3-methylbenzene;methyl 2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylate

C20H21ClN2O2 — CID 145074597

IUPAC1-chloro-3-methylbenzene;methyl 2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylate
SMILESCOC(=O)C1Cc2c([nH]c3ccccc23)CN1.Cc1cccc(Cl)c1
InChIInChI=1S/C13H14N2O2.C7H7Cl/c1-17-13(16)11-6-9-8-4-2-3-5-10(8)15-12(9)7-14-11;1-6-3-2-4-7(8)5-6/h2-5,11,14-15H,6-7H2,1H3;2-5H,1H3
InChIKeyNLQUAPLOMOQDJN-UHFFFAOYSA-N
MW356.85 g/mol
LogP4.00
Rot. Bonds1

About 1-chloro-3-methylbenzene;methyl 2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylate

1-chloro-3-methylbenzene;methyl 2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylate (PubChem CID 145074597) has the molecular formula C20H21ClN2O2 and a molecular weight of 356.85 g/mol. Its IUPAC name is 1-chloro-3-methylbenzene;methyl 2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylate.

Molecular Properties

Compound Name1-chloro-3-methylbenzene;methyl 2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylate
PubChem CID145074597
Molecular FormulaC20H21ClN2O2
Molecular Weight356.85 g/mol
Exact Mass356.13
IUPAC Name1-chloro-3-methylbenzene;methyl 2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylate
SMILESCOC(=O)C1Cc2c([nH]c3ccccc23)CN1.Cc1cccc(Cl)c1
InChIInChI=1S/C13H14N2O2.C7H7Cl/c1-17-13(16)11-6-9-8-4-2-3-5-10(8)15-12(9)7-14-11;1-6-3-2-4-7(8)5-6/h2-5,11,14-15H,6-7H2,1H3;2-5H,1H3
InChIKeyNLQUAPLOMOQDJN-UHFFFAOYSA-N
XLogP4.00
TPSA54.12 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.85
LogP ≤ 54.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

methyl (3S)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylate;dihydrochloride
CID 156599856
methyl (1S,3S)-1-(2-chloro-4-methylphenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylate
CID 121344373
1,3-difluoro-5-methylbenzene;N-methyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxamide
CID 145074670
(3R)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxamide
CID 15573652
methyl 1,2,3,4-tetrahydrocyclopenta[b]indole-2-carboxylate
CID 102568781
methyl 1-(4-chlorophenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylate
CID 2815837
methyl (2S)-4-methyl-2-[[(3R)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carbonyl]amino]pentanoate;hydrochloride
CID 71676818
N-butyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxamide
CID 13129434
methyl (1S,3R)-1-(4-methylphenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylate
CID 854529
(3S)-N-[2-(3,4-dimethoxyphenyl)ethyl]-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxamide
CID 142183119
methyl (1R,3R)-1-(3-chloro-5-methoxycarbonylphenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylate
CID 69287985
methyl (3S)-1-oxo-2,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylate
CID 10776668

Frequently Asked Questions

What is the IUPAC name of 1-chloro-3-methylbenzene;methyl 2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylate?
The IUPAC name of 1-chloro-3-methylbenzene;methyl 2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylate (CID 145074597) is 1-chloro-3-methylbenzene;methyl 2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylate.
What is the SMILES notation for 1-chloro-3-methylbenzene;methyl 2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylate?
The canonical SMILES for 1-chloro-3-methylbenzene;methyl 2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylate is COC(=O)C1Cc2c([nH]c3ccccc23)CN1.Cc1cccc(Cl)c1.
What is the InChIKey of 1-chloro-3-methylbenzene;methyl 2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylate?
The InChIKey is NLQUAPLOMOQDJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N2O2.C7H7Cl/c1-17-13(16)11-6-9-8-4-2-3-5-10(8)15-12(9)7-14-11;1-6-3-2-4-7(8)5-6/h2-5,11,14-15H,6-7H2,1H3;2-5H,1H3.
What are the key properties of 1-chloro-3-methylbenzene;methyl 2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylate?
1-chloro-3-methylbenzene;methyl 2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylate has a molecular weight of 356.85 g/mol, XLogP of 4.00, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-3-methylbenzene;methyl 2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylate is sourced from PubChem (CID 145074597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).