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

C20H16F2N2O4 — CID 90781158

IUPACmethyl (1S,3S)-1-(2,2-difluoro-1,3-benzodioxol-5-yl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylate
SMILESCOC(=O)[C@@H]1Cc2c([nH]c3ccccc23)[C@H](c2ccc3c(c2)OC(F)(F)O3)N1
InChIInChI=1S/C20H16F2N2O4/c1-26-19(25)14-9-12-11-4-2-3-5-13(11)23-18(12)17(24-14)10-6-7-15-16(8-10)28-20(21,22)27-15/h2-8,14,17,23-24H,9H2,1H3/t14-,17-/m0/s1
InChIKeyOAJAZQDFDSYYCZ-YOEHRIQHSA-N
MW386.35 g/mol
LogP3.27
Rot. Bonds2

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

methyl (1S,3S)-1-(2,2-difluoro-1,3-benzodioxol-5-yl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylate (PubChem CID 90781158) has the molecular formula C20H16F2N2O4 and a molecular weight of 386.35 g/mol. Its IUPAC name is methyl (1S,3S)-1-(2,2-difluoro-1,3-benzodioxol-5-yl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylate.

Molecular Properties

Compound Namemethyl (1S,3S)-1-(2,2-difluoro-1,3-benzodioxol-5-yl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylate
PubChem CID90781158
Molecular FormulaC20H16F2N2O4
Molecular Weight386.35 g/mol
Exact Mass386.11
IUPAC Namemethyl (1S,3S)-1-(2,2-difluoro-1,3-benzodioxol-5-yl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylate
SMILESCOC(=O)[C@@H]1Cc2c([nH]c3ccccc23)[C@H](c2ccc3c(c2)OC(F)(F)O3)N1
InChIInChI=1S/C20H16F2N2O4/c1-26-19(25)14-9-12-11-4-2-3-5-13(11)23-18(12)17(24-14)10-6-7-15-16(8-10)28-20(21,22)27-15/h2-8,14,17,23-24H,9H2,1H3/t14-,17-/m0/s1
InChIKeyOAJAZQDFDSYYCZ-YOEHRIQHSA-N
XLogP3.27
TPSA72.58 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.35
LogP ≤ 53.27
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 (1S,3S)-1-(2,2-difluoro-1,3-benzodioxol-5-yl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylate?
The IUPAC name of methyl (1S,3S)-1-(2,2-difluoro-1,3-benzodioxol-5-yl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylate (CID 90781158) is methyl (1S,3S)-1-(2,2-difluoro-1,3-benzodioxol-5-yl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylate.
What is the SMILES notation for methyl (1S,3S)-1-(2,2-difluoro-1,3-benzodioxol-5-yl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylate?
The canonical SMILES for methyl (1S,3S)-1-(2,2-difluoro-1,3-benzodioxol-5-yl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylate is COC(=O)[C@@H]1Cc2c([nH]c3ccccc23)[C@H](c2ccc3c(c2)OC(F)(F)O3)N1.
What is the InChIKey of methyl (1S,3S)-1-(2,2-difluoro-1,3-benzodioxol-5-yl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylate?
The InChIKey is OAJAZQDFDSYYCZ-YOEHRIQHSA-N. The full InChI is InChI=1S/C20H16F2N2O4/c1-26-19(25)14-9-12-11-4-2-3-5-13(11)23-18(12)17(24-14)10-6-7-15-16(8-10)28-20(21,22)27-15/h2-8,14,17,23-24H,9H2,1H3/t14-,17-/m0/s1.
What are the key properties of methyl (1S,3S)-1-(2,2-difluoro-1,3-benzodioxol-5-yl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylate?
methyl (1S,3S)-1-(2,2-difluoro-1,3-benzodioxol-5-yl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylate has a molecular weight of 386.35 g/mol, XLogP of 3.27, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1S,3S)-1-(2,2-difluoro-1,3-benzodioxol-5-yl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylate is sourced from PubChem (CID 90781158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).