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

C20H18N2O4 — CID 118868605

IUPACmethyl (1S,4S)-1-(1,3-benzodioxol-5-yl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-4-carboxylate
SMILESCOC(=O)[C@@H]1CN[C@@H](c2ccc3c(c2)OCO3)c2[nH]c3ccccc3c21
InChIInChI=1S/C20H18N2O4/c1-24-20(23)13-9-21-18(11-6-7-15-16(8-11)26-10-25-15)19-17(13)12-4-2-3-5-14(12)22-19/h2-8,13,18,21-22H,9-10H2,1H3/t13-,18+/m1/s1
InChIKeyPQVSRDUTSHOKPW-ACJLOTCBSA-N
MW350.37 g/mol
LogP2.85
Rot. Bonds2

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

methyl (1S,4S)-1-(1,3-benzodioxol-5-yl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-4-carboxylate (PubChem CID 118868605) has the molecular formula C20H18N2O4 and a molecular weight of 350.37 g/mol. Its IUPAC name is methyl (1S,4S)-1-(1,3-benzodioxol-5-yl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-4-carboxylate.

Molecular Properties

Compound Namemethyl (1S,4S)-1-(1,3-benzodioxol-5-yl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-4-carboxylate
PubChem CID118868605
Molecular FormulaC20H18N2O4
Molecular Weight350.37 g/mol
Exact Mass350.13
IUPAC Namemethyl (1S,4S)-1-(1,3-benzodioxol-5-yl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-4-carboxylate
SMILESCOC(=O)[C@@H]1CN[C@@H](c2ccc3c(c2)OCO3)c2[nH]c3ccccc3c21
InChIInChI=1S/C20H18N2O4/c1-24-20(23)13-9-21-18(11-6-7-15-16(8-11)26-10-25-15)19-17(13)12-4-2-3-5-14(12)22-19/h2-8,13,18,21-22H,9-10H2,1H3/t13-,18+/m1/s1
InChIKeyPQVSRDUTSHOKPW-ACJLOTCBSA-N
XLogP2.85
TPSA72.58 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.37
LogP ≤ 52.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl (1S,4S)-1-(1,3-benzodioxol-5-yl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-4-carboxylate?
The IUPAC name of methyl (1S,4S)-1-(1,3-benzodioxol-5-yl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-4-carboxylate (CID 118868605) is methyl (1S,4S)-1-(1,3-benzodioxol-5-yl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-4-carboxylate.
What is the SMILES notation for methyl (1S,4S)-1-(1,3-benzodioxol-5-yl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-4-carboxylate?
The canonical SMILES for methyl (1S,4S)-1-(1,3-benzodioxol-5-yl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-4-carboxylate is COC(=O)[C@@H]1CN[C@@H](c2ccc3c(c2)OCO3)c2[nH]c3ccccc3c21.
What is the InChIKey of methyl (1S,4S)-1-(1,3-benzodioxol-5-yl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-4-carboxylate?
The InChIKey is PQVSRDUTSHOKPW-ACJLOTCBSA-N. The full InChI is InChI=1S/C20H18N2O4/c1-24-20(23)13-9-21-18(11-6-7-15-16(8-11)26-10-25-15)19-17(13)12-4-2-3-5-14(12)22-19/h2-8,13,18,21-22H,9-10H2,1H3/t13-,18+/m1/s1.
What are the key properties of methyl (1S,4S)-1-(1,3-benzodioxol-5-yl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-4-carboxylate?
methyl (1S,4S)-1-(1,3-benzodioxol-5-yl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-4-carboxylate has a molecular weight of 350.37 g/mol, XLogP of 2.85, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1S,4S)-1-(1,3-benzodioxol-5-yl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-4-carboxylate is sourced from PubChem (CID 118868605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).