6-fluoro-2-[(5-methyl-1-tritylimidazol-4-yl)methyl]-4,5-dihydro-3H-pyrido[4,3-b]indol-1-one

C35H29FN4O — CID 15712520

IUPAC6-fluoro-2-[(5-methyl-1-tritylimidazol-4-yl)methyl]-4,5-dihydro-3H-pyrido[4,3-b]indol-1-one
SMILESCc1c(CN2CCc3[nH]c4c(F)cccc4c3C2=O)ncn1C(c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C35H29FN4O/c1-24-31(22-39-21-20-30-32(34(39)41)28-18-11-19-29(36)33(28)38-30)37-23-40(24)35(25-12-5-2-6-13-25,26-14-7-3-8-15-26)27-16-9-4-10-17-27/h2-19,23,38H,20-22H2,1H3
InChIKeyFCNONSZOYJIVOG-UHFFFAOYSA-N
MW540.64 g/mol
LogP6.85
Rot. Bonds6

About 6-fluoro-2-[(5-methyl-1-tritylimidazol-4-yl)methyl]-4,5-dihydro-3H-pyrido[4,3-b]indol-1-one

6-fluoro-2-[(5-methyl-1-tritylimidazol-4-yl)methyl]-4,5-dihydro-3H-pyrido[4,3-b]indol-1-one (PubChem CID 15712520) has the molecular formula C35H29FN4O and a molecular weight of 540.64 g/mol. Its IUPAC name is 6-fluoro-2-[(5-methyl-1-tritylimidazol-4-yl)methyl]-4,5-dihydro-3H-pyrido[4,3-b]indol-1-one.

Molecular Properties

Compound Name6-fluoro-2-[(5-methyl-1-tritylimidazol-4-yl)methyl]-4,5-dihydro-3H-pyrido[4,3-b]indol-1-one
PubChem CID15712520
Molecular FormulaC35H29FN4O
Molecular Weight540.64 g/mol
Exact Mass540.23
IUPAC Name6-fluoro-2-[(5-methyl-1-tritylimidazol-4-yl)methyl]-4,5-dihydro-3H-pyrido[4,3-b]indol-1-one
SMILESCc1c(CN2CCc3[nH]c4c(F)cccc4c3C2=O)ncn1C(c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C35H29FN4O/c1-24-31(22-39-21-20-30-32(34(39)41)28-18-11-19-29(36)33(28)38-30)37-23-40(24)35(25-12-5-2-6-13-25,26-14-7-3-8-15-26)27-16-9-4-10-17-27/h2-19,23,38H,20-22H2,1H3
InChIKeyFCNONSZOYJIVOG-UHFFFAOYSA-N
XLogP6.85
TPSA53.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500540.64
LogP ≤ 56.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-fluoro-2-[(5-methyl-1-tritylimidazol-4-yl)methyl]-4,5-dihydro-3H-pyrido[4,3-b]indol-1-one?
The IUPAC name of 6-fluoro-2-[(5-methyl-1-tritylimidazol-4-yl)methyl]-4,5-dihydro-3H-pyrido[4,3-b]indol-1-one (CID 15712520) is 6-fluoro-2-[(5-methyl-1-tritylimidazol-4-yl)methyl]-4,5-dihydro-3H-pyrido[4,3-b]indol-1-one.
What is the SMILES notation for 6-fluoro-2-[(5-methyl-1-tritylimidazol-4-yl)methyl]-4,5-dihydro-3H-pyrido[4,3-b]indol-1-one?
The canonical SMILES for 6-fluoro-2-[(5-methyl-1-tritylimidazol-4-yl)methyl]-4,5-dihydro-3H-pyrido[4,3-b]indol-1-one is Cc1c(CN2CCc3[nH]c4c(F)cccc4c3C2=O)ncn1C(c1ccccc1)(c1ccccc1)c1ccccc1.
What is the InChIKey of 6-fluoro-2-[(5-methyl-1-tritylimidazol-4-yl)methyl]-4,5-dihydro-3H-pyrido[4,3-b]indol-1-one?
The InChIKey is FCNONSZOYJIVOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H29FN4O/c1-24-31(22-39-21-20-30-32(34(39)41)28-18-11-19-29(36)33(28)38-30)37-23-40(24)35(25-12-5-2-6-13-25,26-14-7-3-8-15-26)27-16-9-4-10-17-27/h2-19,23,38H,20-22H2,1H3.
What are the key properties of 6-fluoro-2-[(5-methyl-1-tritylimidazol-4-yl)methyl]-4,5-dihydro-3H-pyrido[4,3-b]indol-1-one?
6-fluoro-2-[(5-methyl-1-tritylimidazol-4-yl)methyl]-4,5-dihydro-3H-pyrido[4,3-b]indol-1-one has a molecular weight of 540.64 g/mol, XLogP of 6.85, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-fluoro-2-[(5-methyl-1-tritylimidazol-4-yl)methyl]-4,5-dihydro-3H-pyrido[4,3-b]indol-1-one is sourced from PubChem (CID 15712520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).