5-[(E)-2-(6-propan-2-yl-1H-indol-3-yl)ethenyl]-8,19-diazoniapentacyclo[13.9.0.02,12.03,8.019,24]tetracosa-1(15),2(12),3(8),4,6,13,19,21,23-nonaene

C35H35N3+2 — CID 126738888

IUPAC5-[(E)-2-(6-propan-2-yl-1H-indol-3-yl)ethenyl]-8,19-diazoniapentacyclo[13.9.0.02,12.03,8.019,24]tetracosa-1(15),2(12),3(8),4,6,13,19,21,23-nonaene
SMILESCC(C)c1ccc2c(/C=C/c3cc[n+]4c(c3)-c3c(ccc5c3-c3cccc[n+]3CCC5)CCC4)c[nH]c2c1
InChIInChI=1S/C35H34N3/c1-24(2)28-14-15-30-29(23-36-31(30)22-28)11-10-25-16-20-38-19-6-8-27-13-12-26-7-5-18-37-17-4-3-9-32(37)34(26)35(27)33(38)21-25/h3-4,9-17,20-24H,5-8,18-19H2,1-2H3/q+1/p+1
InChIKeyBIZUVIINZQNXCD-UHFFFAOYSA-O
MW497.69 g/mol
LogP7.26
Rot. Bonds3

About 5-[(E)-2-(6-propan-2-yl-1H-indol-3-yl)ethenyl]-8,19-diazoniapentacyclo[13.9.0.02,12.03,8.019,24]tetracosa-1(15),2(12),3(8),4,6,13,19,21,23-nonaene

5-[(E)-2-(6-propan-2-yl-1H-indol-3-yl)ethenyl]-8,19-diazoniapentacyclo[13.9.0.02,12.03,8.019,24]tetracosa-1(15),2(12),3(8),4,6,13,19,21,23-nonaene (PubChem CID 126738888) has the molecular formula C35H35N3+2 and a molecular weight of 497.69 g/mol. Its IUPAC name is 5-[(E)-2-(6-propan-2-yl-1H-indol-3-yl)ethenyl]-8,19-diazoniapentacyclo[13.9.0.02,12.03,8.019,24]tetracosa-1(15),2(12),3(8),4,6,13,19,21,23-nonaene.

Molecular Properties

Compound Name5-[(E)-2-(6-propan-2-yl-1H-indol-3-yl)ethenyl]-8,19-diazoniapentacyclo[13.9.0.02,12.03,8.019,24]tetracosa-1(15),2(12),3(8),4,6,13,19,21,23-nonaene
PubChem CID126738888
Molecular FormulaC35H35N3+2
Molecular Weight497.69 g/mol
Exact Mass497.28
IUPAC Name5-[(E)-2-(6-propan-2-yl-1H-indol-3-yl)ethenyl]-8,19-diazoniapentacyclo[13.9.0.02,12.03,8.019,24]tetracosa-1(15),2(12),3(8),4,6,13,19,21,23-nonaene
SMILESCC(C)c1ccc2c(/C=C/c3cc[n+]4c(c3)-c3c(ccc5c3-c3cccc[n+]3CCC5)CCC4)c[nH]c2c1
InChIInChI=1S/C35H34N3/c1-24(2)28-14-15-30-29(23-36-31(30)22-28)11-10-25-16-20-38-19-6-8-27-13-12-26-7-5-18-37-17-4-3-9-32(37)34(26)35(27)33(38)21-25/h3-4,9-17,20-24H,5-8,18-19H2,1-2H3/q+1/p+1
InChIKeyBIZUVIINZQNXCD-UHFFFAOYSA-O
XLogP7.26
TPSA23.55 Ų
H-Bond Donors1
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500497.69
LogP ≤ 57.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[(E)-2-(6-propan-2-yl-1H-indol-3-yl)ethenyl]-8,19-diazoniapentacyclo[13.9.0.02,12.03,8.019,24]tetracosa-1(15),2(12),3(8),4,6,13,19,21,23-nonaene?
The IUPAC name of 5-[(E)-2-(6-propan-2-yl-1H-indol-3-yl)ethenyl]-8,19-diazoniapentacyclo[13.9.0.02,12.03,8.019,24]tetracosa-1(15),2(12),3(8),4,6,13,19,21,23-nonaene (CID 126738888) is 5-[(E)-2-(6-propan-2-yl-1H-indol-3-yl)ethenyl]-8,19-diazoniapentacyclo[13.9.0.02,12.03,8.019,24]tetracosa-1(15),2(12),3(8),4,6,13,19,21,23-nonaene.
What is the SMILES notation for 5-[(E)-2-(6-propan-2-yl-1H-indol-3-yl)ethenyl]-8,19-diazoniapentacyclo[13.9.0.02,12.03,8.019,24]tetracosa-1(15),2(12),3(8),4,6,13,19,21,23-nonaene?
The canonical SMILES for 5-[(E)-2-(6-propan-2-yl-1H-indol-3-yl)ethenyl]-8,19-diazoniapentacyclo[13.9.0.02,12.03,8.019,24]tetracosa-1(15),2(12),3(8),4,6,13,19,21,23-nonaene is CC(C)c1ccc2c(/C=C/c3cc[n+]4c(c3)-c3c(ccc5c3-c3cccc[n+]3CCC5)CCC4)c[nH]c2c1.
What is the InChIKey of 5-[(E)-2-(6-propan-2-yl-1H-indol-3-yl)ethenyl]-8,19-diazoniapentacyclo[13.9.0.02,12.03,8.019,24]tetracosa-1(15),2(12),3(8),4,6,13,19,21,23-nonaene?
The InChIKey is BIZUVIINZQNXCD-UHFFFAOYSA-O. The full InChI is InChI=1S/C35H34N3/c1-24(2)28-14-15-30-29(23-36-31(30)22-28)11-10-25-16-20-38-19-6-8-27-13-12-26-7-5-18-37-17-4-3-9-32(37)34(26)35(27)33(38)21-25/h3-4,9-17,20-24H,5-8,18-19H2,1-2H3/q+1/p+1.
What are the key properties of 5-[(E)-2-(6-propan-2-yl-1H-indol-3-yl)ethenyl]-8,19-diazoniapentacyclo[13.9.0.02,12.03,8.019,24]tetracosa-1(15),2(12),3(8),4,6,13,19,21,23-nonaene?
5-[(E)-2-(6-propan-2-yl-1H-indol-3-yl)ethenyl]-8,19-diazoniapentacyclo[13.9.0.02,12.03,8.019,24]tetracosa-1(15),2(12),3(8),4,6,13,19,21,23-nonaene has a molecular weight of 497.69 g/mol, XLogP of 7.26, 3 rotatable bonds, 1 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(E)-2-(6-propan-2-yl-1H-indol-3-yl)ethenyl]-8,19-diazoniapentacyclo[13.9.0.02,12.03,8.019,24]tetracosa-1(15),2(12),3(8),4,6,13,19,21,23-nonaene is sourced from PubChem (CID 126738888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).