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

C31H22Cl2N4O2 — CID 90706104

IUPAC[3-(acridin-9-ylamino)-5-(1H-pyrrol-2-yl)phenyl]methyl N-(3,5-dichlorophenyl)carbamate
SMILESO=C(Nc1cc(Cl)cc(Cl)c1)OCc1cc(Nc2c3ccccc3nc3ccccc23)cc(-c2ccc[nH]2)c1
InChIInChI=1S/C31H22Cl2N4O2/c32-21-15-22(33)17-24(16-21)36-31(38)39-18-19-12-20(27-10-5-11-34-27)14-23(13-19)35-30-25-6-1-3-8-28(25)37-29-9-4-2-7-26(29)30/h1-17,34H,18H2,(H,35,37)(H,36,38)
InChIKeyRMRNBYGTLKIXNI-UHFFFAOYSA-N
MW553.45 g/mol
LogP9.18
Rot. Bonds6

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

[3-(acridin-9-ylamino)-5-(1H-pyrrol-2-yl)phenyl]methyl N-(3,5-dichlorophenyl)carbamate (PubChem CID 90706104) has the molecular formula C31H22Cl2N4O2 and a molecular weight of 553.45 g/mol. Its IUPAC name is [3-(acridin-9-ylamino)-5-(1H-pyrrol-2-yl)phenyl]methyl N-(3,5-dichlorophenyl)carbamate.

Molecular Properties

Compound Name[3-(acridin-9-ylamino)-5-(1H-pyrrol-2-yl)phenyl]methyl N-(3,5-dichlorophenyl)carbamate
PubChem CID90706104
Molecular FormulaC31H22Cl2N4O2
Molecular Weight553.45 g/mol
Exact Mass552.11
IUPAC Name[3-(acridin-9-ylamino)-5-(1H-pyrrol-2-yl)phenyl]methyl N-(3,5-dichlorophenyl)carbamate
SMILESO=C(Nc1cc(Cl)cc(Cl)c1)OCc1cc(Nc2c3ccccc3nc3ccccc23)cc(-c2ccc[nH]2)c1
InChIInChI=1S/C31H22Cl2N4O2/c32-21-15-22(33)17-24(16-21)36-31(38)39-18-19-12-20(27-10-5-11-34-27)14-23(13-19)35-30-25-6-1-3-8-28(25)37-29-9-4-2-7-26(29)30/h1-17,34H,18H2,(H,35,37)(H,36,38)
InChIKeyRMRNBYGTLKIXNI-UHFFFAOYSA-N
XLogP9.18
TPSA79.04 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500553.45
LogP ≤ 59.18
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-(3,5-dichlorophenyl)carbamate?
The IUPAC name of [3-(acridin-9-ylamino)-5-(1H-pyrrol-2-yl)phenyl]methyl N-(3,5-dichlorophenyl)carbamate (CID 90706104) is [3-(acridin-9-ylamino)-5-(1H-pyrrol-2-yl)phenyl]methyl N-(3,5-dichlorophenyl)carbamate.
What is the SMILES notation for [3-(acridin-9-ylamino)-5-(1H-pyrrol-2-yl)phenyl]methyl N-(3,5-dichlorophenyl)carbamate?
The canonical SMILES for [3-(acridin-9-ylamino)-5-(1H-pyrrol-2-yl)phenyl]methyl N-(3,5-dichlorophenyl)carbamate is O=C(Nc1cc(Cl)cc(Cl)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-(3,5-dichlorophenyl)carbamate?
The InChIKey is RMRNBYGTLKIXNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H22Cl2N4O2/c32-21-15-22(33)17-24(16-21)36-31(38)39-18-19-12-20(27-10-5-11-34-27)14-23(13-19)35-30-25-6-1-3-8-28(25)37-29-9-4-2-7-26(29)30/h1-17,34H,18H2,(H,35,37)(H,36,38).
What are the key properties of [3-(acridin-9-ylamino)-5-(1H-pyrrol-2-yl)phenyl]methyl N-(3,5-dichlorophenyl)carbamate?
[3-(acridin-9-ylamino)-5-(1H-pyrrol-2-yl)phenyl]methyl N-(3,5-dichlorophenyl)carbamate has a molecular weight of 553.45 g/mol, XLogP of 9.18, 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-(3,5-dichlorophenyl)carbamate is sourced from PubChem (CID 90706104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).