tert-butyl 6,7-dichloro-5-methyl-3,4-dihydro-1H-pyrido[4,3-b]indole-2-carboxylate

C17H20Cl2N2O2 — CID 69192137

IUPACtert-butyl 6,7-dichloro-5-methyl-3,4-dihydro-1H-pyrido[4,3-b]indole-2-carboxylate
SMILESCn1c2c(c3ccc(Cl)c(Cl)c31)CN(C(=O)OC(C)(C)C)CC2
InChIInChI=1S/C17H20Cl2N2O2/c1-17(2,3)23-16(22)21-8-7-13-11(9-21)10-5-6-12(18)14(19)15(10)20(13)4/h5-6H,7-9H2,1-4H3
InChIKeyDMPIXCJEEFDWCI-UHFFFAOYSA-N
MW355.27 g/mol
LogP4.78
Rot. Bonds

About tert-butyl 6,7-dichloro-5-methyl-3,4-dihydro-1H-pyrido[4,3-b]indole-2-carboxylate

tert-butyl 6,7-dichloro-5-methyl-3,4-dihydro-1H-pyrido[4,3-b]indole-2-carboxylate (PubChem CID 69192137) has the molecular formula C17H20Cl2N2O2 and a molecular weight of 355.27 g/mol. Its IUPAC name is tert-butyl 6,7-dichloro-5-methyl-3,4-dihydro-1H-pyrido[4,3-b]indole-2-carboxylate.

Molecular Properties

Compound Nametert-butyl 6,7-dichloro-5-methyl-3,4-dihydro-1H-pyrido[4,3-b]indole-2-carboxylate
PubChem CID69192137
Molecular FormulaC17H20Cl2N2O2
Molecular Weight355.27 g/mol
Exact Mass354.09
IUPAC Nametert-butyl 6,7-dichloro-5-methyl-3,4-dihydro-1H-pyrido[4,3-b]indole-2-carboxylate
SMILESCn1c2c(c3ccc(Cl)c(Cl)c31)CN(C(=O)OC(C)(C)C)CC2
InChIInChI=1S/C17H20Cl2N2O2/c1-17(2,3)23-16(22)21-8-7-13-11(9-21)10-5-6-12(18)14(19)15(10)20(13)4/h5-6H,7-9H2,1-4H3
InChIKeyDMPIXCJEEFDWCI-UHFFFAOYSA-N
XLogP4.78
TPSA34.47 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.27
LogP ≤ 54.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze tert-butyl 6,7-dichloro-5-methyl-3,4-dihydro-1H-pyrido[4,3-b]indole-2-carboxylate with MolForge

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Related Compounds

(s)-1-(6,7-Dichloro-1-methyl-1,3,4,5-tetrahydro-2h-pyrido[4,3-b]indol-2-yl)-2-methoxyethan-1-one
CID 170666990
1-(6,7-Dichloro-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-2-methoxyethanone
CID 139388841
(r)-1-(6,7-Dichloro-1-methyl-1,3,4,5-tetrahydro-2h-pyrido[4,3-b]indol-2-yl)-2-methoxyethan-1-one
CID 170666968
1-[(3R)-6,7-dichloro-3-methyl-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl]-2-methoxyethanone
CID 163227271
1-[(3S)-6,7-dichloro-3-methyl-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl]-2-methoxyethanone
CID 170666972
cGAS-IN-2
CID 171034419
1-[(1S,3S)-6,7-dichloro-1,3-dimethyl-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl]-2-methoxyethanone
CID 171034422
1-[(3R)-6,7-dichloro-3-propan-2-yl-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl]-2-methoxyethanone
CID 171034424
1-[(3S)-6,7-dichloro-3-ethyl-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl]-2-methoxyethanone
CID 171034428
Tert-butyl 3-[7-chloro-4-fluoro-1-(3-methoxypropyl)-3-methylindol-2-yl]piperidine-1-carboxylate
CID 67535306
tert-butyl 3-(7-chloro-4-fluoro-3-methyl-1H-indol-2-yl)piperidine-1-carboxylate
CID 67536183
3-[7-Chloro-4-fluoro-1-(3-methoxypropyl)-3-methylindol-2-yl]piperidine-1-carboxylic acid
CID 67536218

Frequently Asked Questions

What is the IUPAC name of tert-butyl 6,7-dichloro-5-methyl-3,4-dihydro-1H-pyrido[4,3-b]indole-2-carboxylate?
The IUPAC name of tert-butyl 6,7-dichloro-5-methyl-3,4-dihydro-1H-pyrido[4,3-b]indole-2-carboxylate (CID 69192137) is tert-butyl 6,7-dichloro-5-methyl-3,4-dihydro-1H-pyrido[4,3-b]indole-2-carboxylate.
What is the SMILES notation for tert-butyl 6,7-dichloro-5-methyl-3,4-dihydro-1H-pyrido[4,3-b]indole-2-carboxylate?
The canonical SMILES for tert-butyl 6,7-dichloro-5-methyl-3,4-dihydro-1H-pyrido[4,3-b]indole-2-carboxylate is Cn1c2c(c3ccc(Cl)c(Cl)c31)CN(C(=O)OC(C)(C)C)CC2.
What is the InChIKey of tert-butyl 6,7-dichloro-5-methyl-3,4-dihydro-1H-pyrido[4,3-b]indole-2-carboxylate?
The InChIKey is DMPIXCJEEFDWCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20Cl2N2O2/c1-17(2,3)23-16(22)21-8-7-13-11(9-21)10-5-6-12(18)14(19)15(10)20(13)4/h5-6H,7-9H2,1-4H3.
What are the key properties of tert-butyl 6,7-dichloro-5-methyl-3,4-dihydro-1H-pyrido[4,3-b]indole-2-carboxylate?
tert-butyl 6,7-dichloro-5-methyl-3,4-dihydro-1H-pyrido[4,3-b]indole-2-carboxylate has a molecular weight of 355.27 g/mol, XLogP of 4.78, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 6,7-dichloro-5-methyl-3,4-dihydro-1H-pyrido[4,3-b]indole-2-carboxylate is sourced from PubChem (CID 69192137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).