2-(1,1-dimethyl-3-phenylbenzo[e]indol-2-ylidene)-N-(2-methylcyclopentyl)ethanimine

C28H30N2 — CID 59040713

IUPAC2-(1,1-dimethyl-3-phenylbenzo[e]indol-2-ylidene)-N-(2-methylcyclopentyl)ethanimine
SMILESCC1CCCC1/N=C/C=C1N(c2ccccc2)c2ccc3ccccc3c2C1(C)C
InChIInChI=1S/C28H30N2/c1-20-10-9-15-24(20)29-19-18-26-28(2,3)27-23-14-8-7-11-21(23)16-17-25(27)30(26)22-12-5-4-6-13-22/h4-8,11-14,16-20,24H,9-10,15H2,1-3H3/b26-18?,29-19+
InChIKeyXKYAACUQRYUCDO-ISAGXXPQSA-N
MW394.56 g/mol
LogP7.41
Rot. Bonds3

About 2-(1,1-dimethyl-3-phenylbenzo[e]indol-2-ylidene)-N-(2-methylcyclopentyl)ethanimine

2-(1,1-dimethyl-3-phenylbenzo[e]indol-2-ylidene)-N-(2-methylcyclopentyl)ethanimine (PubChem CID 59040713) has the molecular formula C28H30N2 and a molecular weight of 394.56 g/mol. Its IUPAC name is 2-(1,1-dimethyl-3-phenylbenzo[e]indol-2-ylidene)-N-(2-methylcyclopentyl)ethanimine.

Molecular Properties

Compound Name2-(1,1-dimethyl-3-phenylbenzo[e]indol-2-ylidene)-N-(2-methylcyclopentyl)ethanimine
PubChem CID59040713
Molecular FormulaC28H30N2
Molecular Weight394.56 g/mol
Exact Mass394.24
IUPAC Name2-(1,1-dimethyl-3-phenylbenzo[e]indol-2-ylidene)-N-(2-methylcyclopentyl)ethanimine
SMILESCC1CCCC1/N=C/C=C1N(c2ccccc2)c2ccc3ccccc3c2C1(C)C
InChIInChI=1S/C28H30N2/c1-20-10-9-15-24(20)29-19-18-26-28(2,3)27-23-14-8-7-11-21(23)16-17-25(27)30(26)22-12-5-4-6-13-22/h4-8,11-14,16-20,24H,9-10,15H2,1-3H3/b26-18?,29-19+
InChIKeyXKYAACUQRYUCDO-ISAGXXPQSA-N
XLogP7.41
TPSA15.60 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500394.56
LogP ≤ 57.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(1,1-dimethyl-3-phenylbenzo[e]indol-2-ylidene)-N-(2-methylcyclopentyl)ethanimine?
The IUPAC name of 2-(1,1-dimethyl-3-phenylbenzo[e]indol-2-ylidene)-N-(2-methylcyclopentyl)ethanimine (CID 59040713) is 2-(1,1-dimethyl-3-phenylbenzo[e]indol-2-ylidene)-N-(2-methylcyclopentyl)ethanimine.
What is the SMILES notation for 2-(1,1-dimethyl-3-phenylbenzo[e]indol-2-ylidene)-N-(2-methylcyclopentyl)ethanimine?
The canonical SMILES for 2-(1,1-dimethyl-3-phenylbenzo[e]indol-2-ylidene)-N-(2-methylcyclopentyl)ethanimine is CC1CCCC1/N=C/C=C1N(c2ccccc2)c2ccc3ccccc3c2C1(C)C.
What is the InChIKey of 2-(1,1-dimethyl-3-phenylbenzo[e]indol-2-ylidene)-N-(2-methylcyclopentyl)ethanimine?
The InChIKey is XKYAACUQRYUCDO-ISAGXXPQSA-N. The full InChI is InChI=1S/C28H30N2/c1-20-10-9-15-24(20)29-19-18-26-28(2,3)27-23-14-8-7-11-21(23)16-17-25(27)30(26)22-12-5-4-6-13-22/h4-8,11-14,16-20,24H,9-10,15H2,1-3H3/b26-18?,29-19+.
What are the key properties of 2-(1,1-dimethyl-3-phenylbenzo[e]indol-2-ylidene)-N-(2-methylcyclopentyl)ethanimine?
2-(1,1-dimethyl-3-phenylbenzo[e]indol-2-ylidene)-N-(2-methylcyclopentyl)ethanimine has a molecular weight of 394.56 g/mol, XLogP of 7.41, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,1-dimethyl-3-phenylbenzo[e]indol-2-ylidene)-N-(2-methylcyclopentyl)ethanimine is sourced from PubChem (CID 59040713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).