(2E,4Z,6E,8E)-7-(1H-indol-3-ylmethyl)-3-methyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenenitrile

C28H32N2 — CID 10692151

IUPAC(2E,4Z,6E,8E)-7-(1H-indol-3-ylmethyl)-3-methyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenenitrile
SMILESCC1=C(/C=C/C(=C/C=C\C(C)=C\C#N)Cc2c[nH]c3ccccc23)C(C)(C)CCC1
InChIInChI=1S/C28H32N2/c1-21(16-18-29)9-7-11-23(14-15-26-22(2)10-8-17-28(26,3)4)19-24-20-30-27-13-6-5-12-25(24)27/h5-7,9,11-16,20,30H,8,10,17,19H2,1-4H3/b9-7-,15-14+,21-16+,23-11-
InChIKeyFXCCXSGEZGJHMB-ZDRZTDCPSA-N
MW396.58 g/mol
LogP7.75
Rot. Bonds6

About (2E,4Z,6E,8E)-7-(1H-indol-3-ylmethyl)-3-methyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenenitrile

(2E,4Z,6E,8E)-7-(1H-indol-3-ylmethyl)-3-methyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenenitrile (PubChem CID 10692151) has the molecular formula C28H32N2 and a molecular weight of 396.58 g/mol. Its IUPAC name is (2E,4Z,6E,8E)-7-(1H-indol-3-ylmethyl)-3-methyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenenitrile.

Molecular Properties

Compound Name(2E,4Z,6E,8E)-7-(1H-indol-3-ylmethyl)-3-methyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenenitrile
PubChem CID10692151
Molecular FormulaC28H32N2
Molecular Weight396.58 g/mol
Exact Mass396.26
IUPAC Name(2E,4Z,6E,8E)-7-(1H-indol-3-ylmethyl)-3-methyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenenitrile
SMILESCC1=C(/C=C/C(=C/C=C\C(C)=C\C#N)Cc2c[nH]c3ccccc23)C(C)(C)CCC1
InChIInChI=1S/C28H32N2/c1-21(16-18-29)9-7-11-23(14-15-26-22(2)10-8-17-28(26,3)4)19-24-20-30-27-13-6-5-12-25(24)27/h5-7,9,11-16,20,30H,8,10,17,19H2,1-4H3/b9-7-,15-14+,21-16+,23-11-
InChIKeyFXCCXSGEZGJHMB-ZDRZTDCPSA-N
XLogP7.75
TPSA39.58 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500396.58
LogP ≤ 57.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

(2E,4E,6E,8E)-3,7-dimethyl-6-(113C)methyl-9-(2,6,6-trimethylcyclohexen-1-yl)(313C)nona-2,4,6,8-tetraenenitrile
CID 10709150
(2E,4E,6E,8E)-2,3,7-trimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenenitrile
CID 10541933
2-[(1E,3E,5E,7E,9E)-3,8-dimethyl-10-(2,6,6-trimethylcyclohexen-1-yl)deca-1,3,5,7,9-pentaenyl]-1,3,3-trimethylcyclohexene
CID 14991237
(3E,5E,7E,9E,11E,13E,15E,17E)-3,7,12,16-tetramethyl-18-(2,6,6-trimethylcyclohexen-1-yl)octadeca-3,5,7,9,11,13,15,17-octaen-2-one
CID 11048275
(2-phenylacetyl) (2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoate
CID 87602528
2,6,10,15,19-pentamethyl-21-(2,6,6-trimethylcyclohexen-1-yl)henicosa-2,4,6,8,10,12,14,16,18,20-decaenal
CID 56984662
N-(3-chloro-4-hydroxyphenyl)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenamide
CID 85435595
N'-(4-chlorophenyl)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenehydrazide
CID 173046456
(2E,4E,6E,8E)-N-(4-hydroxybutyl)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenamide
CID 6505796
(2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoic acid;hydron
CID 87908258
acetic acid;3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenal
CID 173003609
ethyl 4-[[(2E,4E,6E,8Z)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoyl]amino]benzoate
CID 124519039

Frequently Asked Questions

What is the IUPAC name of (2E,4Z,6E,8E)-7-(1H-indol-3-ylmethyl)-3-methyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenenitrile?
The IUPAC name of (2E,4Z,6E,8E)-7-(1H-indol-3-ylmethyl)-3-methyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenenitrile (CID 10692151) is (2E,4Z,6E,8E)-7-(1H-indol-3-ylmethyl)-3-methyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenenitrile.
What is the SMILES notation for (2E,4Z,6E,8E)-7-(1H-indol-3-ylmethyl)-3-methyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenenitrile?
The canonical SMILES for (2E,4Z,6E,8E)-7-(1H-indol-3-ylmethyl)-3-methyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenenitrile is CC1=C(/C=C/C(=C/C=C\C(C)=C\C#N)Cc2c[nH]c3ccccc23)C(C)(C)CCC1.
What is the InChIKey of (2E,4Z,6E,8E)-7-(1H-indol-3-ylmethyl)-3-methyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenenitrile?
The InChIKey is FXCCXSGEZGJHMB-ZDRZTDCPSA-N. The full InChI is InChI=1S/C28H32N2/c1-21(16-18-29)9-7-11-23(14-15-26-22(2)10-8-17-28(26,3)4)19-24-20-30-27-13-6-5-12-25(24)27/h5-7,9,11-16,20,30H,8,10,17,19H2,1-4H3/b9-7-,15-14+,21-16+,23-11-.
What are the key properties of (2E,4Z,6E,8E)-7-(1H-indol-3-ylmethyl)-3-methyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenenitrile?
(2E,4Z,6E,8E)-7-(1H-indol-3-ylmethyl)-3-methyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenenitrile has a molecular weight of 396.58 g/mol, XLogP of 7.75, 6 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,4Z,6E,8E)-7-(1H-indol-3-ylmethyl)-3-methyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenenitrile is sourced from PubChem (CID 10692151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).