(2E)-2-[(E)-3-(1-benzyl-1,3-dimethylcyclopenta[a]naphthalen-2-yl)prop-2-enylidene]-5-chloro-1,3,3-trimethylindole

C36H34ClN — CID 58587024

IUPAC(2E)-2-[(E)-3-(1-benzyl-1,3-dimethylcyclopenta[a]naphthalen-2-yl)prop-2-enylidene]-5-chloro-1,3,3-trimethylindole
SMILESCC1=C(/C=C/C=C2/N(C)c3ccc(Cl)cc3C2(C)C)C(C)(Cc2ccccc2)c2c1ccc1ccccc21
InChIInChI=1S/C36H34ClN/c1-24-28-20-18-26-14-9-10-15-29(26)34(28)36(4,23-25-12-7-6-8-13-25)30(24)16-11-17-33-35(2,3)31-22-27(37)19-21-32(31)38(33)5/h6-22H,23H2,1-5H3/b16-11+,33-17+
InChIKeyUQDZGYPJCOGCNG-UVPQWKOBSA-N
MW516.13 g/mol
LogP9.65
Rot. Bonds4

About (2E)-2-[(E)-3-(1-benzyl-1,3-dimethylcyclopenta[a]naphthalen-2-yl)prop-2-enylidene]-5-chloro-1,3,3-trimethylindole

(2E)-2-[(E)-3-(1-benzyl-1,3-dimethylcyclopenta[a]naphthalen-2-yl)prop-2-enylidene]-5-chloro-1,3,3-trimethylindole (PubChem CID 58587024) has the molecular formula C36H34ClN and a molecular weight of 516.13 g/mol. Its IUPAC name is (2E)-2-[(E)-3-(1-benzyl-1,3-dimethylcyclopenta[a]naphthalen-2-yl)prop-2-enylidene]-5-chloro-1,3,3-trimethylindole.

Molecular Properties

Compound Name(2E)-2-[(E)-3-(1-benzyl-1,3-dimethylcyclopenta[a]naphthalen-2-yl)prop-2-enylidene]-5-chloro-1,3,3-trimethylindole
PubChem CID58587024
Molecular FormulaC36H34ClN
Molecular Weight516.13 g/mol
Exact Mass515.24
IUPAC Name(2E)-2-[(E)-3-(1-benzyl-1,3-dimethylcyclopenta[a]naphthalen-2-yl)prop-2-enylidene]-5-chloro-1,3,3-trimethylindole
SMILESCC1=C(/C=C/C=C2/N(C)c3ccc(Cl)cc3C2(C)C)C(C)(Cc2ccccc2)c2c1ccc1ccccc21
InChIInChI=1S/C36H34ClN/c1-24-28-20-18-26-14-9-10-15-29(26)34(28)36(4,23-25-12-7-6-8-13-25)30(24)16-11-17-33-35(2,3)31-22-27(37)19-21-32(31)38(33)5/h6-22H,23H2,1-5H3/b16-11+,33-17+
InChIKeyUQDZGYPJCOGCNG-UVPQWKOBSA-N
XLogP9.65
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500516.13
LogP ≤ 59.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

(2E)-2-[(E)-3-(1-benzyl-1,3,6-trimethylinden-2-yl)prop-2-enylidene]-1,3,3-trimethylbenzo[g]indole
CID 58586970
(2E)-2-[(E)-3-(3-benzyl-1,3-dimethylcyclopenta[a]naphthalen-2-yl)prop-2-enylidene]-3-ethyl-1,3,5-trimethylindole
CID 58586967
1-benzyl-2-[(E,3E)-3-(3,3-dibenzyl-1,5-dimethylindol-2-ylidene)prop-1-enyl]-1,3-dimethylbenzo[e]indol-3-ium
CID 89142585
1-benzyl-1,3-dimethyl-2-[3-(1,3,3-trimethylbenzo[g]indol-1-ium-2-yl)prop-2-enylidene]benzo[e]indole
CID 76645036
1-benzyl-1,3-dimethyl-2-[3-(1,1,3-trimethylbenzo[e]indol-3-ium-2-yl)prop-2-enylidene]benzo[e]indole
CID 59172023
1-benzyl-2-[(E,3E)-3-(3-benzyl-1,3-dimethylindol-2-ylidene)prop-1-enyl]-1,3-dimethylbenzo[e]indol-3-ium
CID 58747407
(2E)-2-[(E)-3-(5-chloro-1,3,3-trimethylindol-1-ium-2-yl)prop-2-enylidene]-1-ethyl-1,3-dimethylbenzo[e]indole
CID 58747417
1-benzyl-1,3-dimethyl-2-[3-(3,3,5-trimethyl-1-propylindol-1-ium-2-yl)prop-2-enylidene]benzo[e]indole
CID 91230901
1-benzyl-2-[(E)-3-(1-benzyl-1,3-dimethylbenzo[e]indol-3-ium-2-yl)prop-2-enylidene]-1,3-dimethylbenzo[e]indole
CID 135742372
2-[3-(3-benzyl-5-chloro-1,3-dimethylindol-2-ylidene)prop-1-enyl]-3-ethyl-1,3-benzothiazol-3-ium
CID 72533045
(2E)-2-[(E)-3-(3-benzyl-1,3-dimethylcyclopenta[a]naphthalen-2-yl)prop-2-enylidene]-1,3,3-trimethylindole;(2E)-2-ethylidene-5-methoxy-1,3,3-trimethylindole;1-ethyl-2-(1-phenylpropan-2-yl)naphthalene
CID 91501311
1,1-dibenzyl-3-methyl-2-[3-(1,3,5-trimethyl-3-prop-2-enylindol-2-ylidene)prop-1-enyl]benzo[e]indol-3-ium
CID 91506104

Frequently Asked Questions

What is the IUPAC name of (2E)-2-[(E)-3-(1-benzyl-1,3-dimethylcyclopenta[a]naphthalen-2-yl)prop-2-enylidene]-5-chloro-1,3,3-trimethylindole?
The IUPAC name of (2E)-2-[(E)-3-(1-benzyl-1,3-dimethylcyclopenta[a]naphthalen-2-yl)prop-2-enylidene]-5-chloro-1,3,3-trimethylindole (CID 58587024) is (2E)-2-[(E)-3-(1-benzyl-1,3-dimethylcyclopenta[a]naphthalen-2-yl)prop-2-enylidene]-5-chloro-1,3,3-trimethylindole.
What is the SMILES notation for (2E)-2-[(E)-3-(1-benzyl-1,3-dimethylcyclopenta[a]naphthalen-2-yl)prop-2-enylidene]-5-chloro-1,3,3-trimethylindole?
The canonical SMILES for (2E)-2-[(E)-3-(1-benzyl-1,3-dimethylcyclopenta[a]naphthalen-2-yl)prop-2-enylidene]-5-chloro-1,3,3-trimethylindole is CC1=C(/C=C/C=C2/N(C)c3ccc(Cl)cc3C2(C)C)C(C)(Cc2ccccc2)c2c1ccc1ccccc21.
What is the InChIKey of (2E)-2-[(E)-3-(1-benzyl-1,3-dimethylcyclopenta[a]naphthalen-2-yl)prop-2-enylidene]-5-chloro-1,3,3-trimethylindole?
The InChIKey is UQDZGYPJCOGCNG-UVPQWKOBSA-N. The full InChI is InChI=1S/C36H34ClN/c1-24-28-20-18-26-14-9-10-15-29(26)34(28)36(4,23-25-12-7-6-8-13-25)30(24)16-11-17-33-35(2,3)31-22-27(37)19-21-32(31)38(33)5/h6-22H,23H2,1-5H3/b16-11+,33-17+.
What are the key properties of (2E)-2-[(E)-3-(1-benzyl-1,3-dimethylcyclopenta[a]naphthalen-2-yl)prop-2-enylidene]-5-chloro-1,3,3-trimethylindole?
(2E)-2-[(E)-3-(1-benzyl-1,3-dimethylcyclopenta[a]naphthalen-2-yl)prop-2-enylidene]-5-chloro-1,3,3-trimethylindole has a molecular weight of 516.13 g/mol, XLogP of 9.65, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-2-[(E)-3-(1-benzyl-1,3-dimethylcyclopenta[a]naphthalen-2-yl)prop-2-enylidene]-5-chloro-1,3,3-trimethylindole is sourced from PubChem (CID 58587024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).