5-[(E)-2-(4-nitro-1H-indol-3-yl)ethenyl]-8,17-diazoniapentacyclo[12.8.0.02,11.03,8.017,22]docosa-1(14),2(11),3(8),4,6,12,17,19,21-nonaene

C30H24N4O2+2 — CID 126738802

IUPAC5-[(E)-2-(4-nitro-1H-indol-3-yl)ethenyl]-8,17-diazoniapentacyclo[12.8.0.02,11.03,8.017,22]docosa-1(14),2(11),3(8),4,6,12,17,19,21-nonaene
SMILESO=[N+]([O-])c1cccc2[nH]cc(/C=C/c3cc[n+]4c(c3)-c3c(ccc5c3-c3cccc[n+]3CC5)CC4)c12
InChIInChI=1S/C30H23N4O2/c35-34(36)26-6-3-4-24-28(26)23(19-31-24)8-7-20-11-15-33-17-13-22-10-9-21-12-16-32-14-2-1-5-25(32)29(21)30(22)27(33)18-20/h1-11,14-15,18-19H,12-13,16-17H2/q+1/p+1
InChIKeyGODBIQHTBGTNEQ-UHFFFAOYSA-O
MW472.55 g/mol
LogP5.27
Rot. Bonds3

About 5-[(E)-2-(4-nitro-1H-indol-3-yl)ethenyl]-8,17-diazoniapentacyclo[12.8.0.02,11.03,8.017,22]docosa-1(14),2(11),3(8),4,6,12,17,19,21-nonaene

5-[(E)-2-(4-nitro-1H-indol-3-yl)ethenyl]-8,17-diazoniapentacyclo[12.8.0.02,11.03,8.017,22]docosa-1(14),2(11),3(8),4,6,12,17,19,21-nonaene (PubChem CID 126738802) has the molecular formula C30H24N4O2+2 and a molecular weight of 472.55 g/mol. Its IUPAC name is 5-[(E)-2-(4-nitro-1H-indol-3-yl)ethenyl]-8,17-diazoniapentacyclo[12.8.0.02,11.03,8.017,22]docosa-1(14),2(11),3(8),4,6,12,17,19,21-nonaene.

Molecular Properties

Compound Name5-[(E)-2-(4-nitro-1H-indol-3-yl)ethenyl]-8,17-diazoniapentacyclo[12.8.0.02,11.03,8.017,22]docosa-1(14),2(11),3(8),4,6,12,17,19,21-nonaene
PubChem CID126738802
Molecular FormulaC30H24N4O2+2
Molecular Weight472.55 g/mol
Exact Mass472.19
IUPAC Name5-[(E)-2-(4-nitro-1H-indol-3-yl)ethenyl]-8,17-diazoniapentacyclo[12.8.0.02,11.03,8.017,22]docosa-1(14),2(11),3(8),4,6,12,17,19,21-nonaene
SMILESO=[N+]([O-])c1cccc2[nH]cc(/C=C/c3cc[n+]4c(c3)-c3c(ccc5c3-c3cccc[n+]3CC5)CC4)c12
InChIInChI=1S/C30H23N4O2/c35-34(36)26-6-3-4-24-28(26)23(19-31-24)8-7-20-11-15-33-17-13-22-10-9-21-12-16-32-14-2-1-5-25(32)29(21)30(22)27(33)18-20/h1-11,14-15,18-19H,12-13,16-17H2/q+1/p+1
InChIKeyGODBIQHTBGTNEQ-UHFFFAOYSA-O
XLogP5.27
TPSA66.69 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.55
LogP ≤ 55.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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'}

Analyze 5-[(E)-2-(4-nitro-1H-indol-3-yl)ethenyl]-8,17-diazoniapentacyclo[12.8.0.02,11.03,8.017,22]docosa-1(14),2(11),3(8),4,6,12,17,19,21-nonaene with MolForge

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Related Compounds

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(1E,6E)-1-(3-hydroxy-4-methoxyphenyl)-7-(4-nitro-1H-indol-3-yl)hepta-1,6-diene-3,5-dione
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CID 126607709
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Frequently Asked Questions

What is the IUPAC name of 5-[(E)-2-(4-nitro-1H-indol-3-yl)ethenyl]-8,17-diazoniapentacyclo[12.8.0.02,11.03,8.017,22]docosa-1(14),2(11),3(8),4,6,12,17,19,21-nonaene?
The IUPAC name of 5-[(E)-2-(4-nitro-1H-indol-3-yl)ethenyl]-8,17-diazoniapentacyclo[12.8.0.02,11.03,8.017,22]docosa-1(14),2(11),3(8),4,6,12,17,19,21-nonaene (CID 126738802) is 5-[(E)-2-(4-nitro-1H-indol-3-yl)ethenyl]-8,17-diazoniapentacyclo[12.8.0.02,11.03,8.017,22]docosa-1(14),2(11),3(8),4,6,12,17,19,21-nonaene.
What is the SMILES notation for 5-[(E)-2-(4-nitro-1H-indol-3-yl)ethenyl]-8,17-diazoniapentacyclo[12.8.0.02,11.03,8.017,22]docosa-1(14),2(11),3(8),4,6,12,17,19,21-nonaene?
The canonical SMILES for 5-[(E)-2-(4-nitro-1H-indol-3-yl)ethenyl]-8,17-diazoniapentacyclo[12.8.0.02,11.03,8.017,22]docosa-1(14),2(11),3(8),4,6,12,17,19,21-nonaene is O=[N+]([O-])c1cccc2[nH]cc(/C=C/c3cc[n+]4c(c3)-c3c(ccc5c3-c3cccc[n+]3CC5)CC4)c12.
What is the InChIKey of 5-[(E)-2-(4-nitro-1H-indol-3-yl)ethenyl]-8,17-diazoniapentacyclo[12.8.0.02,11.03,8.017,22]docosa-1(14),2(11),3(8),4,6,12,17,19,21-nonaene?
The InChIKey is GODBIQHTBGTNEQ-UHFFFAOYSA-O. The full InChI is InChI=1S/C30H23N4O2/c35-34(36)26-6-3-4-24-28(26)23(19-31-24)8-7-20-11-15-33-17-13-22-10-9-21-12-16-32-14-2-1-5-25(32)29(21)30(22)27(33)18-20/h1-11,14-15,18-19H,12-13,16-17H2/q+1/p+1.
What are the key properties of 5-[(E)-2-(4-nitro-1H-indol-3-yl)ethenyl]-8,17-diazoniapentacyclo[12.8.0.02,11.03,8.017,22]docosa-1(14),2(11),3(8),4,6,12,17,19,21-nonaene?
5-[(E)-2-(4-nitro-1H-indol-3-yl)ethenyl]-8,17-diazoniapentacyclo[12.8.0.02,11.03,8.017,22]docosa-1(14),2(11),3(8),4,6,12,17,19,21-nonaene has a molecular weight of 472.55 g/mol, XLogP of 5.27, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(E)-2-(4-nitro-1H-indol-3-yl)ethenyl]-8,17-diazoniapentacyclo[12.8.0.02,11.03,8.017,22]docosa-1(14),2(11),3(8),4,6,12,17,19,21-nonaene is sourced from PubChem (CID 126738802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).