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

C38H39N — CID 58586967

IUPAC(2E)-2-[(E)-3-(3-benzyl-1,3-dimethylcyclopenta[a]naphthalen-2-yl)prop-2-enylidene]-3-ethyl-1,3,5-trimethylindole
SMILESCCC1(C)/C(=C\C=C\C2=C(C)c3c(ccc4ccccc34)C2(C)Cc2ccccc2)N(C)c2ccc(C)cc21
InChIInChI=1S/C38H39N/c1-7-37(4)33-24-26(2)20-23-34(33)39(6)35(37)19-13-18-31-27(3)36-30-17-12-11-16-29(30)21-22-32(36)38(31,5)25-28-14-9-8-10-15-28/h8-24H,7,25H2,1-6H3/b18-13+,35-19+
InChIKeyZCOMXGBBYYWHPP-ANYMADSCSA-N
MW509.74 g/mol
LogP9.69
Rot. Bonds5

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

(2E)-2-[(E)-3-(3-benzyl-1,3-dimethylcyclopenta[a]naphthalen-2-yl)prop-2-enylidene]-3-ethyl-1,3,5-trimethylindole (PubChem CID 58586967) has the molecular formula C38H39N and a molecular weight of 509.74 g/mol. Its IUPAC name is (2E)-2-[(E)-3-(3-benzyl-1,3-dimethylcyclopenta[a]naphthalen-2-yl)prop-2-enylidene]-3-ethyl-1,3,5-trimethylindole.

Molecular Properties

Compound Name(2E)-2-[(E)-3-(3-benzyl-1,3-dimethylcyclopenta[a]naphthalen-2-yl)prop-2-enylidene]-3-ethyl-1,3,5-trimethylindole
PubChem CID58586967
Molecular FormulaC38H39N
Molecular Weight509.74 g/mol
Exact Mass509.31
IUPAC Name(2E)-2-[(E)-3-(3-benzyl-1,3-dimethylcyclopenta[a]naphthalen-2-yl)prop-2-enylidene]-3-ethyl-1,3,5-trimethylindole
SMILESCCC1(C)/C(=C\C=C\C2=C(C)c3c(ccc4ccccc34)C2(C)Cc2ccccc2)N(C)c2ccc(C)cc21
InChIInChI=1S/C38H39N/c1-7-37(4)33-24-26(2)20-23-34(33)39(6)35(37)19-13-18-31-27(3)36-30-17-12-11-16-29(30)21-22-32(36)38(31,5)25-28-14-9-8-10-15-28/h8-24H,7,25H2,1-6H3/b18-13+,35-19+
InChIKeyZCOMXGBBYYWHPP-ANYMADSCSA-N
XLogP9.69
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500509.74
LogP ≤ 59.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of (2E)-2-[(E)-3-(3-benzyl-1,3-dimethylcyclopenta[a]naphthalen-2-yl)prop-2-enylidene]-3-ethyl-1,3,5-trimethylindole?
The IUPAC name of (2E)-2-[(E)-3-(3-benzyl-1,3-dimethylcyclopenta[a]naphthalen-2-yl)prop-2-enylidene]-3-ethyl-1,3,5-trimethylindole (CID 58586967) is (2E)-2-[(E)-3-(3-benzyl-1,3-dimethylcyclopenta[a]naphthalen-2-yl)prop-2-enylidene]-3-ethyl-1,3,5-trimethylindole.
What is the SMILES notation for (2E)-2-[(E)-3-(3-benzyl-1,3-dimethylcyclopenta[a]naphthalen-2-yl)prop-2-enylidene]-3-ethyl-1,3,5-trimethylindole?
The canonical SMILES for (2E)-2-[(E)-3-(3-benzyl-1,3-dimethylcyclopenta[a]naphthalen-2-yl)prop-2-enylidene]-3-ethyl-1,3,5-trimethylindole is CCC1(C)/C(=C\C=C\C2=C(C)c3c(ccc4ccccc34)C2(C)Cc2ccccc2)N(C)c2ccc(C)cc21.
What is the InChIKey of (2E)-2-[(E)-3-(3-benzyl-1,3-dimethylcyclopenta[a]naphthalen-2-yl)prop-2-enylidene]-3-ethyl-1,3,5-trimethylindole?
The InChIKey is ZCOMXGBBYYWHPP-ANYMADSCSA-N. The full InChI is InChI=1S/C38H39N/c1-7-37(4)33-24-26(2)20-23-34(33)39(6)35(37)19-13-18-31-27(3)36-30-17-12-11-16-29(30)21-22-32(36)38(31,5)25-28-14-9-8-10-15-28/h8-24H,7,25H2,1-6H3/b18-13+,35-19+.
What are the key properties of (2E)-2-[(E)-3-(3-benzyl-1,3-dimethylcyclopenta[a]naphthalen-2-yl)prop-2-enylidene]-3-ethyl-1,3,5-trimethylindole?
(2E)-2-[(E)-3-(3-benzyl-1,3-dimethylcyclopenta[a]naphthalen-2-yl)prop-2-enylidene]-3-ethyl-1,3,5-trimethylindole has a molecular weight of 509.74 g/mol, XLogP of 9.69, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-2-[(E)-3-(3-benzyl-1,3-dimethylcyclopenta[a]naphthalen-2-yl)prop-2-enylidene]-3-ethyl-1,3,5-trimethylindole is sourced from PubChem (CID 58586967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).