[5-[(2,4-difluorophenyl)methyl]-7-(6-methoxy-3-pyridinyl)-[1,3]dioxolo[4,5-f]indol-6-yl]methanol

C23H18F2N2O4 — CID 118714124

IUPAC[5-[(2,4-difluorophenyl)methyl]-7-(6-methoxy-3-pyridinyl)-[1,3]dioxolo[4,5-f]indol-6-yl]methanol
SMILESCOc1ccc(-c2c(CO)n(Cc3ccc(F)cc3F)c3cc4c(cc23)OCO4)cn1
InChIInChI=1S/C23H18F2N2O4/c1-29-22-5-3-13(9-26-22)23-16-7-20-21(31-12-30-20)8-18(16)27(19(23)11-28)10-14-2-4-15(24)6-17(14)25/h2-9,28H,10-12H2,1H3
InChIKeyUKBOLPXEUUTVID-UHFFFAOYSA-N
MW424.40 g/mol
LogP4.26
Rot. Bonds5

About [5-[(2,4-difluorophenyl)methyl]-7-(6-methoxy-3-pyridinyl)-[1,3]dioxolo[4,5-f]indol-6-yl]methanol

[5-[(2,4-difluorophenyl)methyl]-7-(6-methoxy-3-pyridinyl)-[1,3]dioxolo[4,5-f]indol-6-yl]methanol (PubChem CID 118714124) has the molecular formula C23H18F2N2O4 and a molecular weight of 424.40 g/mol. Its IUPAC name is [5-[(2,4-difluorophenyl)methyl]-7-(6-methoxy-3-pyridinyl)-[1,3]dioxolo[4,5-f]indol-6-yl]methanol.

Molecular Properties

Compound Name[5-[(2,4-difluorophenyl)methyl]-7-(6-methoxy-3-pyridinyl)-[1,3]dioxolo[4,5-f]indol-6-yl]methanol
PubChem CID118714124
Molecular FormulaC23H18F2N2O4
Molecular Weight424.40 g/mol
Exact Mass424.12
IUPAC Name[5-[(2,4-difluorophenyl)methyl]-7-(6-methoxy-3-pyridinyl)-[1,3]dioxolo[4,5-f]indol-6-yl]methanol
SMILESCOc1ccc(-c2c(CO)n(Cc3ccc(F)cc3F)c3cc4c(cc23)OCO4)cn1
InChIInChI=1S/C23H18F2N2O4/c1-29-22-5-3-13(9-26-22)23-16-7-20-21(31-12-30-20)8-18(16)27(19(23)11-28)10-14-2-4-15(24)6-17(14)25/h2-9,28H,10-12H2,1H3
InChIKeyUKBOLPXEUUTVID-UHFFFAOYSA-N
XLogP4.26
TPSA65.74 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.40
LogP ≤ 54.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [5-[(2,4-difluorophenyl)methyl]-7-(6-methoxy-3-pyridinyl)-[1,3]dioxolo[4,5-f]indol-6-yl]methanol?
The IUPAC name of [5-[(2,4-difluorophenyl)methyl]-7-(6-methoxy-3-pyridinyl)-[1,3]dioxolo[4,5-f]indol-6-yl]methanol (CID 118714124) is [5-[(2,4-difluorophenyl)methyl]-7-(6-methoxy-3-pyridinyl)-[1,3]dioxolo[4,5-f]indol-6-yl]methanol.
What is the SMILES notation for [5-[(2,4-difluorophenyl)methyl]-7-(6-methoxy-3-pyridinyl)-[1,3]dioxolo[4,5-f]indol-6-yl]methanol?
The canonical SMILES for [5-[(2,4-difluorophenyl)methyl]-7-(6-methoxy-3-pyridinyl)-[1,3]dioxolo[4,5-f]indol-6-yl]methanol is COc1ccc(-c2c(CO)n(Cc3ccc(F)cc3F)c3cc4c(cc23)OCO4)cn1.
What is the InChIKey of [5-[(2,4-difluorophenyl)methyl]-7-(6-methoxy-3-pyridinyl)-[1,3]dioxolo[4,5-f]indol-6-yl]methanol?
The InChIKey is UKBOLPXEUUTVID-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18F2N2O4/c1-29-22-5-3-13(9-26-22)23-16-7-20-21(31-12-30-20)8-18(16)27(19(23)11-28)10-14-2-4-15(24)6-17(14)25/h2-9,28H,10-12H2,1H3.
What are the key properties of [5-[(2,4-difluorophenyl)methyl]-7-(6-methoxy-3-pyridinyl)-[1,3]dioxolo[4,5-f]indol-6-yl]methanol?
[5-[(2,4-difluorophenyl)methyl]-7-(6-methoxy-3-pyridinyl)-[1,3]dioxolo[4,5-f]indol-6-yl]methanol has a molecular weight of 424.40 g/mol, XLogP of 4.26, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[(2,4-difluorophenyl)methyl]-7-(6-methoxy-3-pyridinyl)-[1,3]dioxolo[4,5-f]indol-6-yl]methanol is sourced from PubChem (CID 118714124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).