tert-butyl 6,7-dichloro-4-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate

C17H20Cl2N2O2 — CID 167203209

IUPACtert-butyl 6,7-dichloro-4-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate
SMILESCC1CN(C(=O)OC(C)(C)C)Cc2[nH]c3cc(Cl)c(Cl)cc3c21
InChIInChI=1S/C17H20Cl2N2O2/c1-9-7-21(16(22)23-17(2,3)4)8-14-15(9)10-5-11(18)12(19)6-13(10)20-14/h5-6,9,20H,7-8H2,1-4H3
InChIKeyLUWATZGCZYIGNV-UHFFFAOYSA-N
MW355.27 g/mol
LogP5.33
Rot. Bonds

About tert-butyl 6,7-dichloro-4-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate

tert-butyl 6,7-dichloro-4-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate (PubChem CID 167203209) has the molecular formula C17H20Cl2N2O2 and a molecular weight of 355.27 g/mol. Its IUPAC name is tert-butyl 6,7-dichloro-4-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate.

Molecular Properties

Compound Nametert-butyl 6,7-dichloro-4-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate
PubChem CID167203209
Molecular FormulaC17H20Cl2N2O2
Molecular Weight355.27 g/mol
Exact Mass354.09
IUPAC Nametert-butyl 6,7-dichloro-4-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate
SMILESCC1CN(C(=O)OC(C)(C)C)Cc2[nH]c3cc(Cl)c(Cl)cc3c21
InChIInChI=1S/C17H20Cl2N2O2/c1-9-7-21(16(22)23-17(2,3)4)8-14-15(9)10-5-11(18)12(19)6-13(10)20-14/h5-6,9,20H,7-8H2,1-4H3
InChIKeyLUWATZGCZYIGNV-UHFFFAOYSA-N
XLogP5.33
TPSA45.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500355.27
LogP ≤ 55.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze tert-butyl 6,7-dichloro-4-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate with MolForge

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Related Compounds

(2Z,4E)-5-(5,6-Dichloro-1H-indol-2-yl)-2-methoxy-N-(1,2,2,6,6-pentamethyl piperidin-4-yl)-2,4-pentadienamide
CID 9890618
(2E,4E)-5-(5,6-dichloro-1H-indol-2-yl)-2-methoxy-N-(1,2,2,6,6-pentamethylpiperidin-4-yl)penta-2,4-dienamide
CID 11510991
N-(3,4-dichlorophenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxamide
CID 23113735
(2Z,4Z)-5-(5,6-dichloro-1H-indol-2-yl)-2-methoxy-N-(1,2,2,6,6-pentamethylpiperidin-4-yl)penta-2,4-dienamide
CID 44346597
1-(8-chloro-1,3,4,5-tetrahydro-2H-pyrido[4,3-b]indol-2-yl)ethanone
CID 29133832
8,9-Dichloro-2,11-dimethyl-1,3,4,4a,5,6,11,11a-octahydropyrido[4,3-b]carbazole
CID 23532180
(2Z,4E)-5-(5,6-dichloro-1H-indol-2-yl)-N-[2-(diethylamino)ethyl]-2-methoxypenta-2,4-dienamide
CID 44533114
(2Z,4E)-5-(5,6-dichloro-1H-indol-2-yl)-2-methoxy-N-[3-[(2R)-2-methylpiperidin-1-yl]propyl]penta-2,4-dienamide
CID 44533166
(2Z,4E)-5-(5,6-dichloro-1H-indol-2-yl)-2-methoxy-N-[3-[(2S)-2-methylpiperidin-1-yl]propyl]penta-2,4-dienamide
CID 44533167
(E)-3-(3,4-dichlorophenyl)-N-[5-[4-(2-methyl-1H-indol-3-yl)-3,6-dihydro-2H-pyridin-1-yl]pentyl]prop-2-enamide
CID 44533382
(2Z,4E)-5-(5,6-dichloro-1H-indol-2-yl)-2-methoxy-N-[3-(4-phenylpiperidin-1-yl)propyl]penta-2,4-dienamide
CID 44533394
(2Z,4E)-5-(5,6-dichloro-1H-indol-2-yl)-N-[(1-ethylpiperidin-3-yl)methyl]-2-methoxypenta-2,4-dienamide
CID 44533509

Frequently Asked Questions

What is the IUPAC name of tert-butyl 6,7-dichloro-4-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate?
The IUPAC name of tert-butyl 6,7-dichloro-4-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate (CID 167203209) is tert-butyl 6,7-dichloro-4-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate.
What is the SMILES notation for tert-butyl 6,7-dichloro-4-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate?
The canonical SMILES for tert-butyl 6,7-dichloro-4-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate is CC1CN(C(=O)OC(C)(C)C)Cc2[nH]c3cc(Cl)c(Cl)cc3c21.
What is the InChIKey of tert-butyl 6,7-dichloro-4-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate?
The InChIKey is LUWATZGCZYIGNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20Cl2N2O2/c1-9-7-21(16(22)23-17(2,3)4)8-14-15(9)10-5-11(18)12(19)6-13(10)20-14/h5-6,9,20H,7-8H2,1-4H3.
What are the key properties of tert-butyl 6,7-dichloro-4-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate?
tert-butyl 6,7-dichloro-4-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate has a molecular weight of 355.27 g/mol, XLogP of 5.33, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 6,7-dichloro-4-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate is sourced from PubChem (CID 167203209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).