[3-(acridin-9-ylamino)-5-(1H-pyrrol-2-yl)phenyl]methyl N-(3-fluorophenyl)carbamate

C31H23FN4O2 — CID 91255806

IUPAC[3-(acridin-9-ylamino)-5-(1H-pyrrol-2-yl)phenyl]methyl N-(3-fluorophenyl)carbamate
SMILESO=C(Nc1cccc(F)c1)OCc1cc(Nc2c3ccccc3nc3ccccc23)cc(-c2ccc[nH]2)c1
InChIInChI=1S/C31H23FN4O2/c32-22-7-5-8-23(18-22)35-31(37)38-19-20-15-21(27-13-6-14-33-27)17-24(16-20)34-30-25-9-1-3-11-28(25)36-29-12-4-2-10-26(29)30/h1-18,33H,19H2,(H,34,36)(H,35,37)
InChIKeyTXQDNEFOJZWDOM-UHFFFAOYSA-N
MW502.55 g/mol
LogP8.01
Rot. Bonds6

About [3-(acridin-9-ylamino)-5-(1H-pyrrol-2-yl)phenyl]methyl N-(3-fluorophenyl)carbamate

[3-(acridin-9-ylamino)-5-(1H-pyrrol-2-yl)phenyl]methyl N-(3-fluorophenyl)carbamate (PubChem CID 91255806) has the molecular formula C31H23FN4O2 and a molecular weight of 502.55 g/mol. Its IUPAC name is [3-(acridin-9-ylamino)-5-(1H-pyrrol-2-yl)phenyl]methyl N-(3-fluorophenyl)carbamate.

Molecular Properties

Compound Name[3-(acridin-9-ylamino)-5-(1H-pyrrol-2-yl)phenyl]methyl N-(3-fluorophenyl)carbamate
PubChem CID91255806
Molecular FormulaC31H23FN4O2
Molecular Weight502.55 g/mol
Exact Mass502.18
IUPAC Name[3-(acridin-9-ylamino)-5-(1H-pyrrol-2-yl)phenyl]methyl N-(3-fluorophenyl)carbamate
SMILESO=C(Nc1cccc(F)c1)OCc1cc(Nc2c3ccccc3nc3ccccc23)cc(-c2ccc[nH]2)c1
InChIInChI=1S/C31H23FN4O2/c32-22-7-5-8-23(18-22)35-31(37)38-19-20-15-21(27-13-6-14-33-27)17-24(16-20)34-30-25-9-1-3-11-28(25)36-29-12-4-2-10-26(29)30/h1-18,33H,19H2,(H,34,36)(H,35,37)
InChIKeyTXQDNEFOJZWDOM-UHFFFAOYSA-N
XLogP8.01
TPSA79.04 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500502.55
LogP ≤ 58.01
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'amino_acridine_A(46)', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [3-(acridin-9-ylamino)-5-(1H-pyrrol-2-yl)phenyl]methyl N-(3-fluorophenyl)carbamate?
The IUPAC name of [3-(acridin-9-ylamino)-5-(1H-pyrrol-2-yl)phenyl]methyl N-(3-fluorophenyl)carbamate (CID 91255806) is [3-(acridin-9-ylamino)-5-(1H-pyrrol-2-yl)phenyl]methyl N-(3-fluorophenyl)carbamate.
What is the SMILES notation for [3-(acridin-9-ylamino)-5-(1H-pyrrol-2-yl)phenyl]methyl N-(3-fluorophenyl)carbamate?
The canonical SMILES for [3-(acridin-9-ylamino)-5-(1H-pyrrol-2-yl)phenyl]methyl N-(3-fluorophenyl)carbamate is O=C(Nc1cccc(F)c1)OCc1cc(Nc2c3ccccc3nc3ccccc23)cc(-c2ccc[nH]2)c1.
What is the InChIKey of [3-(acridin-9-ylamino)-5-(1H-pyrrol-2-yl)phenyl]methyl N-(3-fluorophenyl)carbamate?
The InChIKey is TXQDNEFOJZWDOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H23FN4O2/c32-22-7-5-8-23(18-22)35-31(37)38-19-20-15-21(27-13-6-14-33-27)17-24(16-20)34-30-25-9-1-3-11-28(25)36-29-12-4-2-10-26(29)30/h1-18,33H,19H2,(H,34,36)(H,35,37).
What are the key properties of [3-(acridin-9-ylamino)-5-(1H-pyrrol-2-yl)phenyl]methyl N-(3-fluorophenyl)carbamate?
[3-(acridin-9-ylamino)-5-(1H-pyrrol-2-yl)phenyl]methyl N-(3-fluorophenyl)carbamate has a molecular weight of 502.55 g/mol, XLogP of 8.01, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(acridin-9-ylamino)-5-(1H-pyrrol-2-yl)phenyl]methyl N-(3-fluorophenyl)carbamate is sourced from PubChem (CID 91255806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).