2-[(4-nitrophenyl)methyl]-9-(3-phenylpropyl)pyrido[3,4-b]indol-2-ium chloride

C27H24ClN3O2 — CID 71739921

IUPAC2-[(4-nitrophenyl)methyl]-9-(3-phenylpropyl)pyrido[3,4-b]indol-2-ium chloride
SMILESO=[N+]([O-])c1ccc(C[n+]2ccc3c4ccccc4n(CCCc4ccccc4)c3c2)cc1.[Cl-]
InChIInChI=1S/C27H24N3O2.ClH/c31-30(32)23-14-12-22(13-15-23)19-28-18-16-25-24-10-4-5-11-26(24)29(27(25)20-28)17-6-9-21-7-2-1-3-8-21;/h1-5,7-8,10-16,18,20H,6,9,17,19H2;1H/q+1;/p-1
InChIKeyBUPXNYXATVZVON-UHFFFAOYSA-M
MW457.96 g/mol
LogP2.68
Rot. Bonds7

About 2-[(4-nitrophenyl)methyl]-9-(3-phenylpropyl)pyrido[3,4-b]indol-2-ium chloride

2-[(4-nitrophenyl)methyl]-9-(3-phenylpropyl)pyrido[3,4-b]indol-2-ium chloride (PubChem CID 71739921) has the molecular formula C27H24ClN3O2 and a molecular weight of 457.96 g/mol. Its IUPAC name is 2-[(4-nitrophenyl)methyl]-9-(3-phenylpropyl)pyrido[3,4-b]indol-2-ium chloride.

Molecular Properties

Compound Name2-[(4-nitrophenyl)methyl]-9-(3-phenylpropyl)pyrido[3,4-b]indol-2-ium chloride
PubChem CID71739921
Molecular FormulaC27H24ClN3O2
Molecular Weight457.96 g/mol
Exact Mass457.16
IUPAC Name2-[(4-nitrophenyl)methyl]-9-(3-phenylpropyl)pyrido[3,4-b]indol-2-ium chloride
SMILESO=[N+]([O-])c1ccc(C[n+]2ccc3c4ccccc4n(CCCc4ccccc4)c3c2)cc1.[Cl-]
InChIInChI=1S/C27H24N3O2.ClH/c31-30(32)23-14-12-22(13-15-23)19-28-18-16-25-24-10-4-5-11-26(24)29(27(25)20-28)17-6-9-21-7-2-1-3-8-21;/h1-5,7-8,10-16,18,20H,6,9,17,19H2;1H/q+1;/p-1
InChIKeyBUPXNYXATVZVON-UHFFFAOYSA-M
XLogP2.68
TPSA51.95 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.96
LogP ≤ 52.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(4-nitrophenyl)methyl]-9-(3-phenylpropyl)pyrido[3,4-b]indol-2-ium chloride?
The IUPAC name of 2-[(4-nitrophenyl)methyl]-9-(3-phenylpropyl)pyrido[3,4-b]indol-2-ium chloride (CID 71739921) is 2-[(4-nitrophenyl)methyl]-9-(3-phenylpropyl)pyrido[3,4-b]indol-2-ium chloride.
What is the SMILES notation for 2-[(4-nitrophenyl)methyl]-9-(3-phenylpropyl)pyrido[3,4-b]indol-2-ium chloride?
The canonical SMILES for 2-[(4-nitrophenyl)methyl]-9-(3-phenylpropyl)pyrido[3,4-b]indol-2-ium chloride is O=[N+]([O-])c1ccc(C[n+]2ccc3c4ccccc4n(CCCc4ccccc4)c3c2)cc1.[Cl-].
What is the InChIKey of 2-[(4-nitrophenyl)methyl]-9-(3-phenylpropyl)pyrido[3,4-b]indol-2-ium chloride?
The InChIKey is BUPXNYXATVZVON-UHFFFAOYSA-M. The full InChI is InChI=1S/C27H24N3O2.ClH/c31-30(32)23-14-12-22(13-15-23)19-28-18-16-25-24-10-4-5-11-26(24)29(27(25)20-28)17-6-9-21-7-2-1-3-8-21;/h1-5,7-8,10-16,18,20H,6,9,17,19H2;1H/q+1;/p-1.
What are the key properties of 2-[(4-nitrophenyl)methyl]-9-(3-phenylpropyl)pyrido[3,4-b]indol-2-ium chloride?
2-[(4-nitrophenyl)methyl]-9-(3-phenylpropyl)pyrido[3,4-b]indol-2-ium chloride has a molecular weight of 457.96 g/mol, XLogP of 2.68, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-nitrophenyl)methyl]-9-(3-phenylpropyl)pyrido[3,4-b]indol-2-ium chloride is sourced from PubChem (CID 71739921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).