ethane;ethene;(2Z)-2-[5-methyl-2-methylidene-4-[(Z)-prop-1-enyl]-1H-pyrrol-3-ylidene]-3a,7a-dihydro-1H-indol-3-imine

C23H35N3 — CID 145086369

IUPACethane;ethene;(2Z)-2-[5-methyl-2-methylidene-4-[(Z)-prop-1-enyl]-1H-pyrrol-3-ylidene]-3a,7a-dihydro-1H-indol-3-imine
SMILESC=C.CC.CC.[H]/N=C1C(=c2\c(/C=C\C)c(C)[nH]c2=C)/NC2C=CC=CC/12
InChIInChI=1S/C17H19N3.2C2H6.C2H4/c1-4-7-12-10(2)19-11(3)15(12)17-16(18)13-8-5-6-9-14(13)20-17;3*1-2/h4-9,13-14,18-20H,3H2,1-2H3;2*1-2H3;1-2H2/b7-4-,17-15+,18-16+;;;
InChIKeyLPVIAMYAGQEYAC-BHSVPIRUSA-N
MW353.55 g/mol
LogP4.46
Rot. Bonds1

About ethane;ethene;(2Z)-2-[5-methyl-2-methylidene-4-[(Z)-prop-1-enyl]-1H-pyrrol-3-ylidene]-3a,7a-dihydro-1H-indol-3-imine

ethane;ethene;(2Z)-2-[5-methyl-2-methylidene-4-[(Z)-prop-1-enyl]-1H-pyrrol-3-ylidene]-3a,7a-dihydro-1H-indol-3-imine (PubChem CID 145086369) has the molecular formula C23H35N3 and a molecular weight of 353.55 g/mol. Its IUPAC name is ethane;ethene;(2Z)-2-[5-methyl-2-methylidene-4-[(Z)-prop-1-enyl]-1H-pyrrol-3-ylidene]-3a,7a-dihydro-1H-indol-3-imine.

Molecular Properties

Compound Nameethane;ethene;(2Z)-2-[5-methyl-2-methylidene-4-[(Z)-prop-1-enyl]-1H-pyrrol-3-ylidene]-3a,7a-dihydro-1H-indol-3-imine
PubChem CID145086369
Molecular FormulaC23H35N3
Molecular Weight353.55 g/mol
Exact Mass353.28
IUPAC Nameethane;ethene;(2Z)-2-[5-methyl-2-methylidene-4-[(Z)-prop-1-enyl]-1H-pyrrol-3-ylidene]-3a,7a-dihydro-1H-indol-3-imine
SMILESC=C.CC.CC.[H]/N=C1C(=c2\c(/C=C\C)c(C)[nH]c2=C)/NC2C=CC=CC/12
InChIInChI=1S/C17H19N3.2C2H6.C2H4/c1-4-7-12-10(2)19-11(3)15(12)17-16(18)13-8-5-6-9-14(13)20-17;3*1-2/h4-9,13-14,18-20H,3H2,1-2H3;2*1-2H3;1-2H2/b7-4-,17-15+,18-16+;;;
InChIKeyLPVIAMYAGQEYAC-BHSVPIRUSA-N
XLogP4.46
TPSA51.67 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.55
LogP ≤ 54.46
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethane;ethene;(2Z)-2-[5-methyl-2-methylidene-4-[(Z)-prop-1-enyl]-1H-pyrrol-3-ylidene]-3a,7a-dihydro-1H-indol-3-imine?
The IUPAC name of ethane;ethene;(2Z)-2-[5-methyl-2-methylidene-4-[(Z)-prop-1-enyl]-1H-pyrrol-3-ylidene]-3a,7a-dihydro-1H-indol-3-imine (CID 145086369) is ethane;ethene;(2Z)-2-[5-methyl-2-methylidene-4-[(Z)-prop-1-enyl]-1H-pyrrol-3-ylidene]-3a,7a-dihydro-1H-indol-3-imine.
What is the SMILES notation for ethane;ethene;(2Z)-2-[5-methyl-2-methylidene-4-[(Z)-prop-1-enyl]-1H-pyrrol-3-ylidene]-3a,7a-dihydro-1H-indol-3-imine?
The canonical SMILES for ethane;ethene;(2Z)-2-[5-methyl-2-methylidene-4-[(Z)-prop-1-enyl]-1H-pyrrol-3-ylidene]-3a,7a-dihydro-1H-indol-3-imine is C=C.CC.CC.[H]/N=C1C(=c2\c(/C=C\C)c(C)[nH]c2=C)/NC2C=CC=CC/12.
What is the InChIKey of ethane;ethene;(2Z)-2-[5-methyl-2-methylidene-4-[(Z)-prop-1-enyl]-1H-pyrrol-3-ylidene]-3a,7a-dihydro-1H-indol-3-imine?
The InChIKey is LPVIAMYAGQEYAC-BHSVPIRUSA-N. The full InChI is InChI=1S/C17H19N3.2C2H6.C2H4/c1-4-7-12-10(2)19-11(3)15(12)17-16(18)13-8-5-6-9-14(13)20-17;3*1-2/h4-9,13-14,18-20H,3H2,1-2H3;2*1-2H3;1-2H2/b7-4-,17-15+,18-16+;;;.
What are the key properties of ethane;ethene;(2Z)-2-[5-methyl-2-methylidene-4-[(Z)-prop-1-enyl]-1H-pyrrol-3-ylidene]-3a,7a-dihydro-1H-indol-3-imine?
ethane;ethene;(2Z)-2-[5-methyl-2-methylidene-4-[(Z)-prop-1-enyl]-1H-pyrrol-3-ylidene]-3a,7a-dihydro-1H-indol-3-imine has a molecular weight of 353.55 g/mol, XLogP of 4.46, 1 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;ethene;(2Z)-2-[5-methyl-2-methylidene-4-[(Z)-prop-1-enyl]-1H-pyrrol-3-ylidene]-3a,7a-dihydro-1H-indol-3-imine is sourced from PubChem (CID 145086369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).