methyl (1R,3S)-1-(1,3-benzodioxol-5-yl)-6-prop-2-ynoxy-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylate

C23H20N2O5 — CID 168895284

IUPACmethyl (1R,3S)-1-(1,3-benzodioxol-5-yl)-6-prop-2-ynoxy-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylate
SMILESC#CCOc1ccc2[nH]c3c(c2c1)C[C@@H](C(=O)OC)N[C@@H]3c1ccc2c(c1)OCO2
InChIInChI=1S/C23H20N2O5/c1-3-8-28-14-5-6-17-15(10-14)16-11-18(23(26)27-2)25-21(22(16)24-17)13-4-7-19-20(9-13)30-12-29-19/h1,4-7,9-10,18,21,24-25H,8,11-12H2,2H3/t18-,21+/m0/s1
InChIKeyKTHUIBRZTGMEQV-GHTZIAJQSA-N
MW404.42 g/mol
LogP2.69
Rot. Bonds4

About methyl (1R,3S)-1-(1,3-benzodioxol-5-yl)-6-prop-2-ynoxy-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylate

methyl (1R,3S)-1-(1,3-benzodioxol-5-yl)-6-prop-2-ynoxy-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylate (PubChem CID 168895284) has the molecular formula C23H20N2O5 and a molecular weight of 404.42 g/mol. Its IUPAC name is methyl (1R,3S)-1-(1,3-benzodioxol-5-yl)-6-prop-2-ynoxy-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylate.

Molecular Properties

Compound Namemethyl (1R,3S)-1-(1,3-benzodioxol-5-yl)-6-prop-2-ynoxy-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylate
PubChem CID168895284
Molecular FormulaC23H20N2O5
Molecular Weight404.42 g/mol
Exact Mass404.14
IUPAC Namemethyl (1R,3S)-1-(1,3-benzodioxol-5-yl)-6-prop-2-ynoxy-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylate
SMILESC#CCOc1ccc2[nH]c3c(c2c1)C[C@@H](C(=O)OC)N[C@@H]3c1ccc2c(c1)OCO2
InChIInChI=1S/C23H20N2O5/c1-3-8-28-14-5-6-17-15(10-14)16-11-18(23(26)27-2)25-21(22(16)24-17)13-4-7-19-20(9-13)30-12-29-19/h1,4-7,9-10,18,21,24-25H,8,11-12H2,2H3/t18-,21+/m0/s1
InChIKeyKTHUIBRZTGMEQV-GHTZIAJQSA-N
XLogP2.69
TPSA81.81 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.42
LogP ≤ 52.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze methyl (1R,3S)-1-(1,3-benzodioxol-5-yl)-6-prop-2-ynoxy-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl 1-[4-(1-adamantylcarbamoyl)phenyl]-6-prop-2-ynoxy-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylate
CID 156761646
methyl 6-(2-methoxyethoxy)-1-phenyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylate
CID 66938402
(1R,3R)-1-(1,3-benzodioxol-5-yl)-N,N-dimethyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxamide
CID 58714359
1-(1,3-benzodioxol-5-yl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylic acid;hydrochloride
CID 143079480
methyl (1R,3S)-1-naphthalen-2-yl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylate
CID 101248582
methyl 1-[3-[(2-fluorophenoxy)methyl]-4-methoxyphenyl]-6-methoxy-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylate
CID 17123873
(1S,3R)-1-(1,3-benzodioxol-5-yl)-N-(trideuteriomethyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxamide
CID 169434104
(1R,3R)-1-(1,3-benzodioxol-5-yl)-N-butyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxamide
CID 58714355
methyl 1-(4-methoxyphenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylate
CID 3569025
methyl 1-[4-[2-(dimethylamino)ethoxy]phenyl]-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylate
CID 4262380
methyl 6-bromo-1-phenyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylate
CID 66938266
methyl (1R,3R)-1-phenyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylate
CID 736463

Frequently Asked Questions

What is the IUPAC name of methyl (1R,3S)-1-(1,3-benzodioxol-5-yl)-6-prop-2-ynoxy-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylate?
The IUPAC name of methyl (1R,3S)-1-(1,3-benzodioxol-5-yl)-6-prop-2-ynoxy-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylate (CID 168895284) is methyl (1R,3S)-1-(1,3-benzodioxol-5-yl)-6-prop-2-ynoxy-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylate.
What is the SMILES notation for methyl (1R,3S)-1-(1,3-benzodioxol-5-yl)-6-prop-2-ynoxy-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylate?
The canonical SMILES for methyl (1R,3S)-1-(1,3-benzodioxol-5-yl)-6-prop-2-ynoxy-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylate is C#CCOc1ccc2[nH]c3c(c2c1)C[C@@H](C(=O)OC)N[C@@H]3c1ccc2c(c1)OCO2.
What is the InChIKey of methyl (1R,3S)-1-(1,3-benzodioxol-5-yl)-6-prop-2-ynoxy-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylate?
The InChIKey is KTHUIBRZTGMEQV-GHTZIAJQSA-N. The full InChI is InChI=1S/C23H20N2O5/c1-3-8-28-14-5-6-17-15(10-14)16-11-18(23(26)27-2)25-21(22(16)24-17)13-4-7-19-20(9-13)30-12-29-19/h1,4-7,9-10,18,21,24-25H,8,11-12H2,2H3/t18-,21+/m0/s1.
What are the key properties of methyl (1R,3S)-1-(1,3-benzodioxol-5-yl)-6-prop-2-ynoxy-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylate?
methyl (1R,3S)-1-(1,3-benzodioxol-5-yl)-6-prop-2-ynoxy-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylate has a molecular weight of 404.42 g/mol, XLogP of 2.69, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1R,3S)-1-(1,3-benzodioxol-5-yl)-6-prop-2-ynoxy-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylate is sourced from PubChem (CID 168895284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).