(2E)-2-[(E)-3-(1-benzyl-1,3,6-trimethylinden-2-yl)prop-2-enylidene]-1,3,3-trimethylbenzo[g]indole

C37H37N — CID 58586970

IUPAC(2E)-2-[(E)-3-(1-benzyl-1,3,6-trimethylinden-2-yl)prop-2-enylidene]-1,3,3-trimethylbenzo[g]indole
SMILESCC1=C(/C=C/C=C2/N(C)c3c(ccc4ccccc34)C2(C)C)C(C)(Cc2ccccc2)c2cc(C)ccc21
InChIInChI=1S/C37H37N/c1-25-19-21-29-26(2)31(37(5,33(29)23-25)24-27-13-8-7-9-14-27)17-12-18-34-36(3,4)32-22-20-28-15-10-11-16-30(28)35(32)38(34)6/h7-23H,24H2,1-6H3/b17-12+,34-18+
InChIKeyQHCJVBRKQHJZFF-MDRMFVDTSA-N
MW495.71 g/mol
LogP9.30
Rot. Bonds4

About (2E)-2-[(E)-3-(1-benzyl-1,3,6-trimethylinden-2-yl)prop-2-enylidene]-1,3,3-trimethylbenzo[g]indole

(2E)-2-[(E)-3-(1-benzyl-1,3,6-trimethylinden-2-yl)prop-2-enylidene]-1,3,3-trimethylbenzo[g]indole (PubChem CID 58586970) has the molecular formula C37H37N and a molecular weight of 495.71 g/mol. Its IUPAC name is (2E)-2-[(E)-3-(1-benzyl-1,3,6-trimethylinden-2-yl)prop-2-enylidene]-1,3,3-trimethylbenzo[g]indole.

Molecular Properties

Compound Name(2E)-2-[(E)-3-(1-benzyl-1,3,6-trimethylinden-2-yl)prop-2-enylidene]-1,3,3-trimethylbenzo[g]indole
PubChem CID58586970
Molecular FormulaC37H37N
Molecular Weight495.71 g/mol
Exact Mass495.29
IUPAC Name(2E)-2-[(E)-3-(1-benzyl-1,3,6-trimethylinden-2-yl)prop-2-enylidene]-1,3,3-trimethylbenzo[g]indole
SMILESCC1=C(/C=C/C=C2/N(C)c3c(ccc4ccccc34)C2(C)C)C(C)(Cc2ccccc2)c2cc(C)ccc21
InChIInChI=1S/C37H37N/c1-25-19-21-29-26(2)31(37(5,33(29)23-25)24-27-13-8-7-9-14-27)17-12-18-34-36(3,4)32-22-20-28-15-10-11-16-30(28)35(32)38(34)6/h7-23H,24H2,1-6H3/b17-12+,34-18+
InChIKeyQHCJVBRKQHJZFF-MDRMFVDTSA-N
XLogP9.30
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500495.71
LogP ≤ 59.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

(2E)-2-[(E)-3-(3-benzyl-1,3-dimethylcyclopenta[a]naphthalen-2-yl)prop-2-enylidene]-3-ethyl-1,3,5-trimethylindole
CID 58586967
(2E)-2-[(E)-3-(1-benzyl-1,3-dimethylcyclopenta[a]naphthalen-2-yl)prop-2-enylidene]-5-chloro-1,3,3-trimethylindole
CID 58587024
1,3,3-trimethyl-2-[3-(1,3,3-trimethylbenzo[g]indol-1-ium-2-yl)prop-2-enylidene]benzo[g]indole
CID 59878167
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-(3,3,5-trimethyl-1-propylindol-1-ium-2-yl)prop-2-enylidene]benzo[e]indole
CID 91230901
(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
1,3,3-trimethyl-2-[7-(1,3,3-trimethylbenzo[g]indol-1-ium-2-yl)hepta-2,4,6-trienylidene]benzo[g]indole
CID 2735054
1,3-dimethyl-2-[3-(1,3,3-trimethylbenzo[g]indol-2-ylidene)prop-1-enyl]imidazo[4,5-b]quinoxalin-3-ium
CID 59041188
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
3,3-dibenzyl-2-[3-[3-[[4-[[2-[3-(3,3-dibenzyl-1-methylindol-2-ylidene)prop-1-enyl]-1,1-dimethylbenzo[e]indol-3-ium-3-yl]methyl]phenyl]methyl]-1,1-dimethylbenzo[e]indol-3-ium-2-yl]prop-2-enylidene]-1-methylbenzo[g]indole
CID 76584483
1-benzyl-2-[3-(3-benzyl-1-methyl-3-prop-2-enylbenzo[g]indol-2-ylidene)prop-1-enyl]-1-methyl-3-(3-methylbutyl)benzo[e]indol-3-ium
CID 90794651
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

Frequently Asked Questions

What is the IUPAC name of (2E)-2-[(E)-3-(1-benzyl-1,3,6-trimethylinden-2-yl)prop-2-enylidene]-1,3,3-trimethylbenzo[g]indole?
The IUPAC name of (2E)-2-[(E)-3-(1-benzyl-1,3,6-trimethylinden-2-yl)prop-2-enylidene]-1,3,3-trimethylbenzo[g]indole (CID 58586970) is (2E)-2-[(E)-3-(1-benzyl-1,3,6-trimethylinden-2-yl)prop-2-enylidene]-1,3,3-trimethylbenzo[g]indole.
What is the SMILES notation for (2E)-2-[(E)-3-(1-benzyl-1,3,6-trimethylinden-2-yl)prop-2-enylidene]-1,3,3-trimethylbenzo[g]indole?
The canonical SMILES for (2E)-2-[(E)-3-(1-benzyl-1,3,6-trimethylinden-2-yl)prop-2-enylidene]-1,3,3-trimethylbenzo[g]indole is CC1=C(/C=C/C=C2/N(C)c3c(ccc4ccccc34)C2(C)C)C(C)(Cc2ccccc2)c2cc(C)ccc21.
What is the InChIKey of (2E)-2-[(E)-3-(1-benzyl-1,3,6-trimethylinden-2-yl)prop-2-enylidene]-1,3,3-trimethylbenzo[g]indole?
The InChIKey is QHCJVBRKQHJZFF-MDRMFVDTSA-N. The full InChI is InChI=1S/C37H37N/c1-25-19-21-29-26(2)31(37(5,33(29)23-25)24-27-13-8-7-9-14-27)17-12-18-34-36(3,4)32-22-20-28-15-10-11-16-30(28)35(32)38(34)6/h7-23H,24H2,1-6H3/b17-12+,34-18+.
What are the key properties of (2E)-2-[(E)-3-(1-benzyl-1,3,6-trimethylinden-2-yl)prop-2-enylidene]-1,3,3-trimethylbenzo[g]indole?
(2E)-2-[(E)-3-(1-benzyl-1,3,6-trimethylinden-2-yl)prop-2-enylidene]-1,3,3-trimethylbenzo[g]indole has a molecular weight of 495.71 g/mol, XLogP of 9.30, 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-1,3,6-trimethylinden-2-yl)prop-2-enylidene]-1,3,3-trimethylbenzo[g]indole is sourced from PubChem (CID 58586970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).