2-[2-[5-[[3-[(E)-2-(6,7-difluoroquinolin-2-yl)ethenyl]phenyl]methyl]-3,4-dihydro-1H-pyrido[4,3-b]indol-2-yl]ethoxy]benzoic acid

C38H31F2N3O3 — CID 45268321

IUPAC2-[2-[5-[[3-[(E)-2-(6,7-difluoroquinolin-2-yl)ethenyl]phenyl]methyl]-3,4-dihydro-1H-pyrido[4,3-b]indol-2-yl]ethoxy]benzoic acid
SMILESO=C(O)c1ccccc1OCCN1CCc2c(c3ccccc3n2Cc2cccc(/C=C/c3ccc4cc(F)c(F)cc4n3)c2)C1
InChIInChI=1S/C38H31F2N3O3/c39-32-21-27-13-15-28(41-34(27)22-33(32)40)14-12-25-6-5-7-26(20-25)23-43-35-10-3-1-8-29(35)31-24-42(17-16-36(31)43)18-19-46-37-11-4-2-9-30(37)38(44)45/h1-15,20-22H,16-19,23-24H2,(H,44,45)/b14-12+
InChIKeyDURQOFQIVXVCQC-WYMLVPIESA-N
MW615.68 g/mol
LogP7.82
Rot. Bonds9

About 2-[2-[5-[[3-[(E)-2-(6,7-difluoroquinolin-2-yl)ethenyl]phenyl]methyl]-3,4-dihydro-1H-pyrido[4,3-b]indol-2-yl]ethoxy]benzoic acid

2-[2-[5-[[3-[(E)-2-(6,7-difluoroquinolin-2-yl)ethenyl]phenyl]methyl]-3,4-dihydro-1H-pyrido[4,3-b]indol-2-yl]ethoxy]benzoic acid (PubChem CID 45268321) has the molecular formula C38H31F2N3O3 and a molecular weight of 615.68 g/mol. Its IUPAC name is 2-[2-[5-[[3-[(E)-2-(6,7-difluoroquinolin-2-yl)ethenyl]phenyl]methyl]-3,4-dihydro-1H-pyrido[4,3-b]indol-2-yl]ethoxy]benzoic acid.

Molecular Properties

Compound Name2-[2-[5-[[3-[(E)-2-(6,7-difluoroquinolin-2-yl)ethenyl]phenyl]methyl]-3,4-dihydro-1H-pyrido[4,3-b]indol-2-yl]ethoxy]benzoic acid
PubChem CID45268321
Molecular FormulaC38H31F2N3O3
Molecular Weight615.68 g/mol
Exact Mass615.23
IUPAC Name2-[2-[5-[[3-[(E)-2-(6,7-difluoroquinolin-2-yl)ethenyl]phenyl]methyl]-3,4-dihydro-1H-pyrido[4,3-b]indol-2-yl]ethoxy]benzoic acid
SMILESO=C(O)c1ccccc1OCCN1CCc2c(c3ccccc3n2Cc2cccc(/C=C/c3ccc4cc(F)c(F)cc4n3)c2)C1
InChIInChI=1S/C38H31F2N3O3/c39-32-21-27-13-15-28(41-34(27)22-33(32)40)14-12-25-6-5-7-26(20-25)23-43-35-10-3-1-8-29(35)31-24-42(17-16-36(31)43)18-19-46-37-11-4-2-9-30(37)38(44)45/h1-15,20-22H,16-19,23-24H2,(H,44,45)/b14-12+
InChIKeyDURQOFQIVXVCQC-WYMLVPIESA-N
XLogP7.82
TPSA67.59 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500615.68
LogP ≤ 57.82
H-Bond Donors ≤ 51
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 2-[2-[5-[[3-[(E)-2-(6,7-difluoroquinolin-2-yl)ethenyl]phenyl]methyl]-3,4-dihydro-1H-pyrido[4,3-b]indol-2-yl]ethoxy]benzoic acid?
The IUPAC name of 2-[2-[5-[[3-[(E)-2-(6,7-difluoroquinolin-2-yl)ethenyl]phenyl]methyl]-3,4-dihydro-1H-pyrido[4,3-b]indol-2-yl]ethoxy]benzoic acid (CID 45268321) is 2-[2-[5-[[3-[(E)-2-(6,7-difluoroquinolin-2-yl)ethenyl]phenyl]methyl]-3,4-dihydro-1H-pyrido[4,3-b]indol-2-yl]ethoxy]benzoic acid.
What is the SMILES notation for 2-[2-[5-[[3-[(E)-2-(6,7-difluoroquinolin-2-yl)ethenyl]phenyl]methyl]-3,4-dihydro-1H-pyrido[4,3-b]indol-2-yl]ethoxy]benzoic acid?
The canonical SMILES for 2-[2-[5-[[3-[(E)-2-(6,7-difluoroquinolin-2-yl)ethenyl]phenyl]methyl]-3,4-dihydro-1H-pyrido[4,3-b]indol-2-yl]ethoxy]benzoic acid is O=C(O)c1ccccc1OCCN1CCc2c(c3ccccc3n2Cc2cccc(/C=C/c3ccc4cc(F)c(F)cc4n3)c2)C1.
What is the InChIKey of 2-[2-[5-[[3-[(E)-2-(6,7-difluoroquinolin-2-yl)ethenyl]phenyl]methyl]-3,4-dihydro-1H-pyrido[4,3-b]indol-2-yl]ethoxy]benzoic acid?
The InChIKey is DURQOFQIVXVCQC-WYMLVPIESA-N. The full InChI is InChI=1S/C38H31F2N3O3/c39-32-21-27-13-15-28(41-34(27)22-33(32)40)14-12-25-6-5-7-26(20-25)23-43-35-10-3-1-8-29(35)31-24-42(17-16-36(31)43)18-19-46-37-11-4-2-9-30(37)38(44)45/h1-15,20-22H,16-19,23-24H2,(H,44,45)/b14-12+.
What are the key properties of 2-[2-[5-[[3-[(E)-2-(6,7-difluoroquinolin-2-yl)ethenyl]phenyl]methyl]-3,4-dihydro-1H-pyrido[4,3-b]indol-2-yl]ethoxy]benzoic acid?
2-[2-[5-[[3-[(E)-2-(6,7-difluoroquinolin-2-yl)ethenyl]phenyl]methyl]-3,4-dihydro-1H-pyrido[4,3-b]indol-2-yl]ethoxy]benzoic acid has a molecular weight of 615.68 g/mol, XLogP of 7.82, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[5-[[3-[(E)-2-(6,7-difluoroquinolin-2-yl)ethenyl]phenyl]methyl]-3,4-dihydro-1H-pyrido[4,3-b]indol-2-yl]ethoxy]benzoic acid is sourced from PubChem (CID 45268321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).