2-[(2E,4E)-5-aminohepta-2,4,6-trien-2-yl]-1-ethyl-6-methoxyindole-3-carbonitrile

C19H21N3O — CID 143511248

IUPAC2-[(2E,4E)-5-aminohepta-2,4,6-trien-2-yl]-1-ethyl-6-methoxyindole-3-carbonitrile
SMILESC=C/C(N)=C\C=C(/C)c1c(C#N)c2ccc(OC)cc2n1CC
InChIInChI=1S/C19H21N3O/c1-5-14(21)8-7-13(3)19-17(12-20)16-10-9-15(23-4)11-18(16)22(19)6-2/h5,7-11H,1,6,21H2,2-4H3/b13-7+,14-8+
InChIKeyFCKBDZIMLLGDCF-FNCQTZNRSA-N
MW307.40 g/mol
LogP3.97
Rot. Bonds5

About 2-[(2E,4E)-5-aminohepta-2,4,6-trien-2-yl]-1-ethyl-6-methoxyindole-3-carbonitrile

2-[(2E,4E)-5-aminohepta-2,4,6-trien-2-yl]-1-ethyl-6-methoxyindole-3-carbonitrile (PubChem CID 143511248) has the molecular formula C19H21N3O and a molecular weight of 307.40 g/mol. Its IUPAC name is 2-[(2E,4E)-5-aminohepta-2,4,6-trien-2-yl]-1-ethyl-6-methoxyindole-3-carbonitrile.

Molecular Properties

Compound Name2-[(2E,4E)-5-aminohepta-2,4,6-trien-2-yl]-1-ethyl-6-methoxyindole-3-carbonitrile
PubChem CID143511248
Molecular FormulaC19H21N3O
Molecular Weight307.40 g/mol
Exact Mass307.17
IUPAC Name2-[(2E,4E)-5-aminohepta-2,4,6-trien-2-yl]-1-ethyl-6-methoxyindole-3-carbonitrile
SMILESC=C/C(N)=C\C=C(/C)c1c(C#N)c2ccc(OC)cc2n1CC
InChIInChI=1S/C19H21N3O/c1-5-14(21)8-7-13(3)19-17(12-20)16-10-9-15(23-4)11-18(16)22(19)6-2/h5,7-11H,1,6,21H2,2-4H3/b13-7+,14-8+
InChIKeyFCKBDZIMLLGDCF-FNCQTZNRSA-N
XLogP3.97
TPSA63.97 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.40
LogP ≤ 53.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

2-amino-1-ethyl-6-methoxyindole-3-carbonitrile
CID 90970598
1-ethyl-6-methoxy-2-thiophen-3-ylindole-3-carbonitrile
CID 58694271
2-(1-benzothiophen-2-yl)-1-ethyl-6-methoxyindole-3-carbonitrile
CID 58694155
2-[4-(3-cyano-1-ethyl-6-methoxyindol-2-yl)phenoxy]acetic acid
CID 59425469
1-ethyl-6-methoxy-2-[2-(2-methylphenyl)ethynyl]indole-3-carbonitrile
CID 58694494
CID 88880986
CID 88880986
2-methylpropyl N-[4-(3-cyano-1-ethyl-6-methoxyindol-2-yl)phenyl]carbamate
CID 58694187
4-(3-cyano-1-ethyl-6-methoxyindol-2-yl)-N-(4-methylphenyl)benzamide
CID 58694488
ethyl N-[3-(3-cyano-1-ethyl-6-methoxyindol-2-yl)phenyl]carbamate
CID 59424974
N-[3-(3-cyano-1-ethyl-6-methoxyindol-2-yl)phenyl]-2-methylpropanamide
CID 58693933
1-hydroxy-5-methoxy-2-prop-1-en-2-ylindole-3-carbonitrile
CID 134938394
1-ethyl-5-methoxy-2-(4-methylphenyl)indole-3-carbonitrile
CID 70859124

Frequently Asked Questions

What is the IUPAC name of 2-[(2E,4E)-5-aminohepta-2,4,6-trien-2-yl]-1-ethyl-6-methoxyindole-3-carbonitrile?
The IUPAC name of 2-[(2E,4E)-5-aminohepta-2,4,6-trien-2-yl]-1-ethyl-6-methoxyindole-3-carbonitrile (CID 143511248) is 2-[(2E,4E)-5-aminohepta-2,4,6-trien-2-yl]-1-ethyl-6-methoxyindole-3-carbonitrile.
What is the SMILES notation for 2-[(2E,4E)-5-aminohepta-2,4,6-trien-2-yl]-1-ethyl-6-methoxyindole-3-carbonitrile?
The canonical SMILES for 2-[(2E,4E)-5-aminohepta-2,4,6-trien-2-yl]-1-ethyl-6-methoxyindole-3-carbonitrile is C=C/C(N)=C\C=C(/C)c1c(C#N)c2ccc(OC)cc2n1CC.
What is the InChIKey of 2-[(2E,4E)-5-aminohepta-2,4,6-trien-2-yl]-1-ethyl-6-methoxyindole-3-carbonitrile?
The InChIKey is FCKBDZIMLLGDCF-FNCQTZNRSA-N. The full InChI is InChI=1S/C19H21N3O/c1-5-14(21)8-7-13(3)19-17(12-20)16-10-9-15(23-4)11-18(16)22(19)6-2/h5,7-11H,1,6,21H2,2-4H3/b13-7+,14-8+.
What are the key properties of 2-[(2E,4E)-5-aminohepta-2,4,6-trien-2-yl]-1-ethyl-6-methoxyindole-3-carbonitrile?
2-[(2E,4E)-5-aminohepta-2,4,6-trien-2-yl]-1-ethyl-6-methoxyindole-3-carbonitrile has a molecular weight of 307.40 g/mol, XLogP of 3.97, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2E,4E)-5-aminohepta-2,4,6-trien-2-yl]-1-ethyl-6-methoxyindole-3-carbonitrile is sourced from PubChem (CID 143511248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).