2-(5-chloro-1H-indol-3-yl)ethylimino-[3-[(4-cyanophenyl)methyl]benzoyl]iminoazanium

C25H19ClN5O+ — CID 175303401

IUPAC2-(5-chloro-1H-indol-3-yl)ethylimino-[3-[(4-cyanophenyl)methyl]benzoyl]iminoazanium
SMILESN#Cc1ccc(Cc2cccc(C(=O)N=[N+]=NCCc3c[nH]c4ccc(Cl)cc34)c2)cc1
InChIInChI=1S/C25H18ClN5O/c26-22-8-9-24-23(14-22)21(16-28-24)10-11-29-31-30-25(32)20-3-1-2-19(13-20)12-17-4-6-18(15-27)7-5-17/h1-9,13-14,16H,10-12H2/p+1
InChIKeyFOXIMWMEJPXQLQ-UHFFFAOYSA-O
MW440.91 g/mol
LogP5.64
Rot. Bonds6

About 2-(5-chloro-1H-indol-3-yl)ethylimino-[3-[(4-cyanophenyl)methyl]benzoyl]iminoazanium

2-(5-chloro-1H-indol-3-yl)ethylimino-[3-[(4-cyanophenyl)methyl]benzoyl]iminoazanium (PubChem CID 175303401) has the molecular formula C25H19ClN5O+ and a molecular weight of 440.91 g/mol. Its IUPAC name is 2-(5-chloro-1H-indol-3-yl)ethylimino-[3-[(4-cyanophenyl)methyl]benzoyl]iminoazanium.

Molecular Properties

Compound Name2-(5-chloro-1H-indol-3-yl)ethylimino-[3-[(4-cyanophenyl)methyl]benzoyl]iminoazanium
PubChem CID175303401
Molecular FormulaC25H19ClN5O+
Molecular Weight440.91 g/mol
Exact Mass440.13
IUPAC Name2-(5-chloro-1H-indol-3-yl)ethylimino-[3-[(4-cyanophenyl)methyl]benzoyl]iminoazanium
SMILESN#Cc1ccc(Cc2cccc(C(=O)N=[N+]=NCCc3c[nH]c4ccc(Cl)cc34)c2)cc1
InChIInChI=1S/C25H18ClN5O/c26-22-8-9-24-23(14-22)21(16-28-24)10-11-29-31-30-25(32)20-3-1-2-19(13-20)12-17-4-6-18(15-27)7-5-17/h1-9,13-14,16H,10-12H2/p+1
InChIKeyFOXIMWMEJPXQLQ-UHFFFAOYSA-O
XLogP5.64
TPSA95.47 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500440.91
LogP ≤ 55.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Related Compounds

N-[2-(5-chloro-1H-indol-3-yl)ethyl]-3-[(2-cyanophenyl)methyl]benzamide
CID 67974504
4-benzyl-N-[2-(5-chloro-1H-indol-3-yl)ethyl]benzamide
CID 67974521
N-[2-(5-chloro-1H-indol-3-yl)ethyl]-3-[(2-fluorophenyl)methyl]benzamide
CID 86699424
N-[2-(5-chloro-1H-indol-3-yl)ethyl]-3-(3-cyanoanilino)benzamide
CID 86699438
N-[2-(5-chloro-1H-indol-3-yl)ethyl]-3-(furan-2-ylmethyl)benzamide
CID 86699433
3-[3-[N-[2-(5-ethyl-1H-indol-3-yl)ethyl]-C-methylcarbonimidoyl]phenyl]benzonitrile
CID 123972225
2-(5-chloro-1H-indol-3-yl)-N-[2-(3-chlorophenyl)ethyl]acetamide
CID 113209520
1-benzoyl-N-[2-(5-chloro-1H-indol-3-yl)ethyl]cyclopropane-1-carboxamide
CID 91652383
N-[2-(5-chloro-1H-indol-3-yl)ethyl]-3-fluoro-4-[(3-fluorophenyl)methyl]benzamide
CID 67974093
2-(5-chloro-1H-indol-3-yl)ethanamine chloride
CID 43829444
4-(5-chloro-1H-indol-3-yl)butan-2-one
CID 28806460
N-[2-(5-fluoro-1H-indol-3-yl)ethyl]-3-[(3-fluorophenyl)methyl]benzamide
CID 67974203

Frequently Asked Questions

What is the IUPAC name of 2-(5-chloro-1H-indol-3-yl)ethylimino-[3-[(4-cyanophenyl)methyl]benzoyl]iminoazanium?
The IUPAC name of 2-(5-chloro-1H-indol-3-yl)ethylimino-[3-[(4-cyanophenyl)methyl]benzoyl]iminoazanium (CID 175303401) is 2-(5-chloro-1H-indol-3-yl)ethylimino-[3-[(4-cyanophenyl)methyl]benzoyl]iminoazanium.
What is the SMILES notation for 2-(5-chloro-1H-indol-3-yl)ethylimino-[3-[(4-cyanophenyl)methyl]benzoyl]iminoazanium?
The canonical SMILES for 2-(5-chloro-1H-indol-3-yl)ethylimino-[3-[(4-cyanophenyl)methyl]benzoyl]iminoazanium is N#Cc1ccc(Cc2cccc(C(=O)N=[N+]=NCCc3c[nH]c4ccc(Cl)cc34)c2)cc1.
What is the InChIKey of 2-(5-chloro-1H-indol-3-yl)ethylimino-[3-[(4-cyanophenyl)methyl]benzoyl]iminoazanium?
The InChIKey is FOXIMWMEJPXQLQ-UHFFFAOYSA-O. The full InChI is InChI=1S/C25H18ClN5O/c26-22-8-9-24-23(14-22)21(16-28-24)10-11-29-31-30-25(32)20-3-1-2-19(13-20)12-17-4-6-18(15-27)7-5-17/h1-9,13-14,16H,10-12H2/p+1.
What are the key properties of 2-(5-chloro-1H-indol-3-yl)ethylimino-[3-[(4-cyanophenyl)methyl]benzoyl]iminoazanium?
2-(5-chloro-1H-indol-3-yl)ethylimino-[3-[(4-cyanophenyl)methyl]benzoyl]iminoazanium has a molecular weight of 440.91 g/mol, XLogP of 5.64, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-chloro-1H-indol-3-yl)ethylimino-[3-[(4-cyanophenyl)methyl]benzoyl]iminoazanium is sourced from PubChem (CID 175303401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).