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

C20H17FN2O4 — CID 19358892

IUPACmethyl 1-(1,3-benzodioxol-5-yl)-4-fluoro-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylate
SMILESCOC(=O)C1NC(c2ccc3c(c2)OCO3)c2[nH]c3ccccc3c2C1F
InChIInChI=1S/C20H17FN2O4/c1-25-20(24)19-16(21)15-11-4-2-3-5-12(11)22-18(15)17(23-19)10-6-7-13-14(8-10)27-9-26-13/h2-8,16-17,19,22-23H,9H2,1H3
InChIKeyDIZXAEPAYCLBJR-UHFFFAOYSA-N
MW368.36 g/mol
LogP3.14
Rot. Bonds2

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

methyl 1-(1,3-benzodioxol-5-yl)-4-fluoro-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylate (PubChem CID 19358892) has the molecular formula C20H17FN2O4 and a molecular weight of 368.36 g/mol. Its IUPAC name is methyl 1-(1,3-benzodioxol-5-yl)-4-fluoro-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylate.

Molecular Properties

Compound Namemethyl 1-(1,3-benzodioxol-5-yl)-4-fluoro-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylate
PubChem CID19358892
Molecular FormulaC20H17FN2O4
Molecular Weight368.36 g/mol
Exact Mass368.12
IUPAC Namemethyl 1-(1,3-benzodioxol-5-yl)-4-fluoro-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylate
SMILESCOC(=O)C1NC(c2ccc3c(c2)OCO3)c2[nH]c3ccccc3c2C1F
InChIInChI=1S/C20H17FN2O4/c1-25-20(24)19-16(21)15-11-4-2-3-5-12(11)22-18(15)17(23-19)10-6-7-13-14(8-10)27-9-26-13/h2-8,16-17,19,22-23H,9H2,1H3
InChIKeyDIZXAEPAYCLBJR-UHFFFAOYSA-N
XLogP3.14
TPSA72.58 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.36
LogP ≤ 53.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 1-(1,3-benzodioxol-5-yl)-4-fluoro-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylate?
The IUPAC name of methyl 1-(1,3-benzodioxol-5-yl)-4-fluoro-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylate (CID 19358892) is methyl 1-(1,3-benzodioxol-5-yl)-4-fluoro-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylate.
What is the SMILES notation for methyl 1-(1,3-benzodioxol-5-yl)-4-fluoro-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylate?
The canonical SMILES for methyl 1-(1,3-benzodioxol-5-yl)-4-fluoro-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylate is COC(=O)C1NC(c2ccc3c(c2)OCO3)c2[nH]c3ccccc3c2C1F.
What is the InChIKey of methyl 1-(1,3-benzodioxol-5-yl)-4-fluoro-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylate?
The InChIKey is DIZXAEPAYCLBJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17FN2O4/c1-25-20(24)19-16(21)15-11-4-2-3-5-12(11)22-18(15)17(23-19)10-6-7-13-14(8-10)27-9-26-13/h2-8,16-17,19,22-23H,9H2,1H3.
What are the key properties of methyl 1-(1,3-benzodioxol-5-yl)-4-fluoro-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylate?
methyl 1-(1,3-benzodioxol-5-yl)-4-fluoro-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylate has a molecular weight of 368.36 g/mol, XLogP of 3.14, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-(1,3-benzodioxol-5-yl)-4-fluoro-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylate is sourced from PubChem (CID 19358892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).