methyl (1R,3R)-1-(1,3-benzodioxol-5-yl)-7-fluoro-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylate

C20H17FN2O4 — CID 71103083

IUPACmethyl (1R,3R)-1-(1,3-benzodioxol-5-yl)-7-fluoro-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylate
SMILESCOC(=O)[C@H]1Cc2c([nH]c3cc(F)ccc23)[C@@H](c2ccc3c(c2)OCO3)N1
InChIInChI=1S/C20H17FN2O4/c1-25-20(24)15-8-13-12-4-3-11(21)7-14(12)22-19(13)18(23-15)10-2-5-16-17(6-10)27-9-26-16/h2-7,15,18,22-23H,8-9H2,1H3/t15-,18-/m1/s1
InChIKeyMARQVXVGOJDPJZ-CRAIPNDOSA-N
MW368.36 g/mol
LogP2.81
Rot. Bonds2

About methyl (1R,3R)-1-(1,3-benzodioxol-5-yl)-7-fluoro-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylate

methyl (1R,3R)-1-(1,3-benzodioxol-5-yl)-7-fluoro-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylate (PubChem CID 71103083) has the molecular formula C20H17FN2O4 and a molecular weight of 368.36 g/mol. Its IUPAC name is methyl (1R,3R)-1-(1,3-benzodioxol-5-yl)-7-fluoro-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylate.

Molecular Properties

Compound Namemethyl (1R,3R)-1-(1,3-benzodioxol-5-yl)-7-fluoro-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylate
PubChem CID71103083
Molecular FormulaC20H17FN2O4
Molecular Weight368.36 g/mol
Exact Mass368.12
IUPAC Namemethyl (1R,3R)-1-(1,3-benzodioxol-5-yl)-7-fluoro-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylate
SMILESCOC(=O)[C@H]1Cc2c([nH]c3cc(F)ccc23)[C@@H](c2ccc3c(c2)OCO3)N1
InChIInChI=1S/C20H17FN2O4/c1-25-20(24)15-8-13-12-4-3-11(21)7-14(12)22-19(13)18(23-15)10-2-5-16-17(6-10)27-9-26-16/h2-7,15,18,22-23H,8-9H2,1H3/t15-,18-/m1/s1
InChIKeyMARQVXVGOJDPJZ-CRAIPNDOSA-N
XLogP2.81
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 ≤ 52.81
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 (1R,3R)-1-(1,3-benzodioxol-5-yl)-7-fluoro-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylate?
The IUPAC name of methyl (1R,3R)-1-(1,3-benzodioxol-5-yl)-7-fluoro-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylate (CID 71103083) is methyl (1R,3R)-1-(1,3-benzodioxol-5-yl)-7-fluoro-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylate.
What is the SMILES notation for methyl (1R,3R)-1-(1,3-benzodioxol-5-yl)-7-fluoro-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylate?
The canonical SMILES for methyl (1R,3R)-1-(1,3-benzodioxol-5-yl)-7-fluoro-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylate is COC(=O)[C@H]1Cc2c([nH]c3cc(F)ccc23)[C@@H](c2ccc3c(c2)OCO3)N1.
What is the InChIKey of methyl (1R,3R)-1-(1,3-benzodioxol-5-yl)-7-fluoro-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylate?
The InChIKey is MARQVXVGOJDPJZ-CRAIPNDOSA-N. The full InChI is InChI=1S/C20H17FN2O4/c1-25-20(24)15-8-13-12-4-3-11(21)7-14(12)22-19(13)18(23-15)10-2-5-16-17(6-10)27-9-26-16/h2-7,15,18,22-23H,8-9H2,1H3/t15-,18-/m1/s1.
What are the key properties of methyl (1R,3R)-1-(1,3-benzodioxol-5-yl)-7-fluoro-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylate?
methyl (1R,3R)-1-(1,3-benzodioxol-5-yl)-7-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 2.81, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1R,3R)-1-(1,3-benzodioxol-5-yl)-7-fluoro-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylate is sourced from PubChem (CID 71103083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).