tert-butyl 7-chloro-9-methyl-3,4-dihydro-1H-pyrido[3,4-b]indole-2-carboxylate

C17H21ClN2O2 — CID 135087177

IUPACtert-butyl 7-chloro-9-methyl-3,4-dihydro-1H-pyrido[3,4-b]indole-2-carboxylate
SMILESCn1c2c(c3ccc(Cl)cc31)CCN(C(=O)OC(C)(C)C)C2
InChIInChI=1S/C17H21ClN2O2/c1-17(2,3)22-16(21)20-8-7-13-12-6-5-11(18)9-14(12)19(4)15(13)10-20/h5-6,9H,7-8,10H2,1-4H3
InChIKeyYKBJDRIRUDEUOP-UHFFFAOYSA-N
MW320.82 g/mol
LogP4.12
Rot. Bonds

About tert-butyl 7-chloro-9-methyl-3,4-dihydro-1H-pyrido[3,4-b]indole-2-carboxylate

tert-butyl 7-chloro-9-methyl-3,4-dihydro-1H-pyrido[3,4-b]indole-2-carboxylate (PubChem CID 135087177) has the molecular formula C17H21ClN2O2 and a molecular weight of 320.82 g/mol. Its IUPAC name is tert-butyl 7-chloro-9-methyl-3,4-dihydro-1H-pyrido[3,4-b]indole-2-carboxylate.

Molecular Properties

Compound Nametert-butyl 7-chloro-9-methyl-3,4-dihydro-1H-pyrido[3,4-b]indole-2-carboxylate
PubChem CID135087177
Molecular FormulaC17H21ClN2O2
Molecular Weight320.82 g/mol
Exact Mass320.13
IUPAC Nametert-butyl 7-chloro-9-methyl-3,4-dihydro-1H-pyrido[3,4-b]indole-2-carboxylate
SMILESCn1c2c(c3ccc(Cl)cc31)CCN(C(=O)OC(C)(C)C)C2
InChIInChI=1S/C17H21ClN2O2/c1-17(2,3)22-16(21)20-8-7-13-12-6-5-11(18)9-14(12)19(4)15(13)10-20/h5-6,9H,7-8,10H2,1-4H3
InChIKeyYKBJDRIRUDEUOP-UHFFFAOYSA-N
XLogP4.12
TPSA34.47 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.82
LogP ≤ 54.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

7-chloro-1H,2H,3H,4H-pyrazino[1,2-a]indole
CID 21868720
4-(4-chlorophenyl)-1-(2,9-dimethyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-7-yl)pyridin-2(1H)-one
CID 52942796
2-(2-Benzyl-7-chloro-1-sulfanylidene-3,4-dihydropyrido[3,4-b]indol-9-yl)acetic acid
CID 57403960
2-acetyl-1-(4-chlorophenyl)-2,3,4,9-tetrahydro-1H-beta-carboline
CID 10496241
Tert-butyl 1,3-dihydropyrrolo[3,4-b]quinoline-2-carboxylate
CID 287008
Ethyl 6-chloro-1-(4-chlorophenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate
CID 11486060
Ethyl 6-chloro-1-phenyl-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate
CID 57888151
Ethyl 1-benzyl-6-chloro-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate
CID 57888164
Ethyl 6-chloro-1-(3-chlorophenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate
CID 57888421
Ethyl 6-chloro-1-cyclohexyl-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate
CID 57888449
Carbazole, 7-chloro-9-(1-methyl-2-piperidyl)methyl-
CID 49530
1H-Pyrazino(3,2,1-jk)carbazole, 2,3,3a,4,5,6-hexahydro-9-chloro-3-ethyl-, hydrochloride
CID 3059042

Frequently Asked Questions

What is the IUPAC name of tert-butyl 7-chloro-9-methyl-3,4-dihydro-1H-pyrido[3,4-b]indole-2-carboxylate?
The IUPAC name of tert-butyl 7-chloro-9-methyl-3,4-dihydro-1H-pyrido[3,4-b]indole-2-carboxylate (CID 135087177) is tert-butyl 7-chloro-9-methyl-3,4-dihydro-1H-pyrido[3,4-b]indole-2-carboxylate.
What is the SMILES notation for tert-butyl 7-chloro-9-methyl-3,4-dihydro-1H-pyrido[3,4-b]indole-2-carboxylate?
The canonical SMILES for tert-butyl 7-chloro-9-methyl-3,4-dihydro-1H-pyrido[3,4-b]indole-2-carboxylate is Cn1c2c(c3ccc(Cl)cc31)CCN(C(=O)OC(C)(C)C)C2.
What is the InChIKey of tert-butyl 7-chloro-9-methyl-3,4-dihydro-1H-pyrido[3,4-b]indole-2-carboxylate?
The InChIKey is YKBJDRIRUDEUOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21ClN2O2/c1-17(2,3)22-16(21)20-8-7-13-12-6-5-11(18)9-14(12)19(4)15(13)10-20/h5-6,9H,7-8,10H2,1-4H3.
What are the key properties of tert-butyl 7-chloro-9-methyl-3,4-dihydro-1H-pyrido[3,4-b]indole-2-carboxylate?
tert-butyl 7-chloro-9-methyl-3,4-dihydro-1H-pyrido[3,4-b]indole-2-carboxylate has a molecular weight of 320.82 g/mol, XLogP of 4.12, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 7-chloro-9-methyl-3,4-dihydro-1H-pyrido[3,4-b]indole-2-carboxylate is sourced from PubChem (CID 135087177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).