tert-butyl 6,7-dichloro-9-hydroxy-5-methyl-3,4-dihydro-1H-pyrido[4,3-b]indole-2-carboxylate

C17H20Cl2N2O3 — CID 176755327

IUPACtert-butyl 6,7-dichloro-9-hydroxy-5-methyl-3,4-dihydro-1H-pyrido[4,3-b]indole-2-carboxylate
SMILESCn1c2c(c3c(O)cc(Cl)c(Cl)c31)CN(C(=O)OC(C)(C)C)CC2
InChIInChI=1S/C17H20Cl2N2O3/c1-17(2,3)24-16(23)21-6-5-11-9(8-21)13-12(22)7-10(18)14(19)15(13)20(11)4/h7,22H,5-6,8H2,1-4H3
InChIKeyGQJMPZRHXMSHCG-UHFFFAOYSA-N
MW371.26 g/mol
LogP4.48
Rot. Bonds

About tert-butyl 6,7-dichloro-9-hydroxy-5-methyl-3,4-dihydro-1H-pyrido[4,3-b]indole-2-carboxylate

tert-butyl 6,7-dichloro-9-hydroxy-5-methyl-3,4-dihydro-1H-pyrido[4,3-b]indole-2-carboxylate (PubChem CID 176755327) has the molecular formula C17H20Cl2N2O3 and a molecular weight of 371.26 g/mol. Its IUPAC name is tert-butyl 6,7-dichloro-9-hydroxy-5-methyl-3,4-dihydro-1H-pyrido[4,3-b]indole-2-carboxylate.

Molecular Properties

Compound Nametert-butyl 6,7-dichloro-9-hydroxy-5-methyl-3,4-dihydro-1H-pyrido[4,3-b]indole-2-carboxylate
PubChem CID176755327
Molecular FormulaC17H20Cl2N2O3
Molecular Weight371.26 g/mol
Exact Mass370.09
IUPAC Nametert-butyl 6,7-dichloro-9-hydroxy-5-methyl-3,4-dihydro-1H-pyrido[4,3-b]indole-2-carboxylate
SMILESCn1c2c(c3c(O)cc(Cl)c(Cl)c31)CN(C(=O)OC(C)(C)C)CC2
InChIInChI=1S/C17H20Cl2N2O3/c1-17(2,3)24-16(23)21-6-5-11-9(8-21)13-12(22)7-10(18)14(19)15(13)20(11)4/h7,22H,5-6,8H2,1-4H3
InChIKeyGQJMPZRHXMSHCG-UHFFFAOYSA-N
XLogP4.48
TPSA54.70 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.26
LogP ≤ 54.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze tert-butyl 6,7-dichloro-9-hydroxy-5-methyl-3,4-dihydro-1H-pyrido[4,3-b]indole-2-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

tert-butyl 1-tert-butyl-4-chloro-2-oxo-7,8-dihydro-5H-1,6-naphthyridine-6-carboxylate
CID 146878935
tert-butyl 4-chloro-1-(2-hydrazinylacetyl)-2-oxo-7,8-dihydro-5H-1,6-naphthyridine-6-carboxylate
CID 147472061
tert-butyl 2-acetyl-4-chloro-7,8-dihydro-5H-1,6-naphthyridine-6-carboxylate
CID 167536503
tert-butyl 8-methoxy-5-methyl-3,4-dihydro-1H-pyrido[4,3-b]indole-2-carboxylate
CID 139316741
2-O-tert-butyl 8-O-methyl 5-methyl-3,4,7,8-tetrahydro-1H-pyrido[4,3-b]indole-2,8-dicarboxylate
CID 66589546
2-[8-chloro-2-[(2-methylpropan-2-yl)oxycarbonyl]-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl]acetic acid
CID 11717557
tert-butyl 4-amino-5-(5-chloro-2,4-dihydroxybenzoyl)-3,6-dihydro-2H-pyridine-1-carboxylate
CID 89060728
tert-butyl 10-chloro-5-oxo-1,2,4,6-tetrahydropyrido[3,4-c][1,8]naphthyridine-3-carboxylate
CID 58564228
tert-butyl 4-(4-chloro-2-hydroxyphenyl)piperazine-1-carboxylate
CID 155937830
tert-butyl 3-methyl-2,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-5-carboxylate
CID 161113492
ditert-butyl 2-formyl-6,7-dihydro-4H-pyrrolo[3,2-c]pyridine-1,5-dicarboxylate
CID 11152294
tert-butyl 3-[[(2-chloroacetyl)amino]methyl]-1-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylate
CID 146095040

Frequently Asked Questions

What is the IUPAC name of tert-butyl 6,7-dichloro-9-hydroxy-5-methyl-3,4-dihydro-1H-pyrido[4,3-b]indole-2-carboxylate?
The IUPAC name of tert-butyl 6,7-dichloro-9-hydroxy-5-methyl-3,4-dihydro-1H-pyrido[4,3-b]indole-2-carboxylate (CID 176755327) is tert-butyl 6,7-dichloro-9-hydroxy-5-methyl-3,4-dihydro-1H-pyrido[4,3-b]indole-2-carboxylate.
What is the SMILES notation for tert-butyl 6,7-dichloro-9-hydroxy-5-methyl-3,4-dihydro-1H-pyrido[4,3-b]indole-2-carboxylate?
The canonical SMILES for tert-butyl 6,7-dichloro-9-hydroxy-5-methyl-3,4-dihydro-1H-pyrido[4,3-b]indole-2-carboxylate is Cn1c2c(c3c(O)cc(Cl)c(Cl)c31)CN(C(=O)OC(C)(C)C)CC2.
What is the InChIKey of tert-butyl 6,7-dichloro-9-hydroxy-5-methyl-3,4-dihydro-1H-pyrido[4,3-b]indole-2-carboxylate?
The InChIKey is GQJMPZRHXMSHCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20Cl2N2O3/c1-17(2,3)24-16(23)21-6-5-11-9(8-21)13-12(22)7-10(18)14(19)15(13)20(11)4/h7,22H,5-6,8H2,1-4H3.
What are the key properties of tert-butyl 6,7-dichloro-9-hydroxy-5-methyl-3,4-dihydro-1H-pyrido[4,3-b]indole-2-carboxylate?
tert-butyl 6,7-dichloro-9-hydroxy-5-methyl-3,4-dihydro-1H-pyrido[4,3-b]indole-2-carboxylate has a molecular weight of 371.26 g/mol, XLogP of 4.48, 0 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 6,7-dichloro-9-hydroxy-5-methyl-3,4-dihydro-1H-pyrido[4,3-b]indole-2-carboxylate is sourced from PubChem (CID 176755327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).