(3E,5E,8Z,9Z,12E,14Z,17Z)-17-[(Z)-3-(2,3-dimethylpyrrolo[2,3-c]pyridin-1-yl)prop-1-enyl]-15-ethenyl-6-ethyl-8-ethylidene-N-methylicosa-1,3,5,9,12,14,17,19-octaen-3-amine

C39H49N3 — CID 142955102

IUPAC(3E,5E,8Z,9Z,12E,14Z,17Z)-17-[(Z)-3-(2,3-dimethylpyrrolo[2,3-c]pyridin-1-yl)prop-1-enyl]-15-ethenyl-6-ethyl-8-ethylidene-N-methylicosa-1,3,5,9,12,14,17,19-octaen-3-amine
SMILESC=C/C=C(\C=C/Cn1c(C)c(C)c2ccncc21)C/C(C=C)=C/C=C/C/C=C\C(=C/C)C/C(=C/C=C(\C=C)NC)CC
InChIInChI=1S/C39H49N3/c1-9-19-36(22-18-27-42-32(7)31(6)38-25-26-41-30-39(38)42)29-34(11-3)21-17-15-14-16-20-33(10-2)28-35(12-4)23-24-37(13-5)40-8/h9-11,13,15-26,30,40H,1,3,5,12,14,27-29H2,2,4,6-8H3/b17-15+,20-16-,22-18-,33-10+,34-21+,35-23+,36-19+,37-24+
InChIKeyPEXPQKOHYGVATA-QLIYJHCNSA-N
MW559.84 g/mol
LogP10.29
Rot. Bonds17

About (3E,5E,8Z,9Z,12E,14Z,17Z)-17-[(Z)-3-(2,3-dimethylpyrrolo[2,3-c]pyridin-1-yl)prop-1-enyl]-15-ethenyl-6-ethyl-8-ethylidene-N-methylicosa-1,3,5,9,12,14,17,19-octaen-3-amine

(3E,5E,8Z,9Z,12E,14Z,17Z)-17-[(Z)-3-(2,3-dimethylpyrrolo[2,3-c]pyridin-1-yl)prop-1-enyl]-15-ethenyl-6-ethyl-8-ethylidene-N-methylicosa-1,3,5,9,12,14,17,19-octaen-3-amine (PubChem CID 142955102) has the molecular formula C39H49N3 and a molecular weight of 559.84 g/mol. Its IUPAC name is (3E,5E,8Z,9Z,12E,14Z,17Z)-17-[(Z)-3-(2,3-dimethylpyrrolo[2,3-c]pyridin-1-yl)prop-1-enyl]-15-ethenyl-6-ethyl-8-ethylidene-N-methylicosa-1,3,5,9,12,14,17,19-octaen-3-amine.

Molecular Properties

Compound Name(3E,5E,8Z,9Z,12E,14Z,17Z)-17-[(Z)-3-(2,3-dimethylpyrrolo[2,3-c]pyridin-1-yl)prop-1-enyl]-15-ethenyl-6-ethyl-8-ethylidene-N-methylicosa-1,3,5,9,12,14,17,19-octaen-3-amine
PubChem CID142955102
Molecular FormulaC39H49N3
Molecular Weight559.84 g/mol
Exact Mass559.39
IUPAC Name(3E,5E,8Z,9Z,12E,14Z,17Z)-17-[(Z)-3-(2,3-dimethylpyrrolo[2,3-c]pyridin-1-yl)prop-1-enyl]-15-ethenyl-6-ethyl-8-ethylidene-N-methylicosa-1,3,5,9,12,14,17,19-octaen-3-amine
SMILESC=C/C=C(\C=C/Cn1c(C)c(C)c2ccncc21)C/C(C=C)=C/C=C/C/C=C\C(=C/C)C/C(=C/C=C(\C=C)NC)CC
InChIInChI=1S/C39H49N3/c1-9-19-36(22-18-27-42-32(7)31(6)38-25-26-41-30-39(38)42)29-34(11-3)21-17-15-14-16-20-33(10-2)28-35(12-4)23-24-37(13-5)40-8/h9-11,13,15-26,30,40H,1,3,5,12,14,27-29H2,2,4,6-8H3/b17-15+,20-16-,22-18-,33-10+,34-21+,35-23+,36-19+,37-24+
InChIKeyPEXPQKOHYGVATA-QLIYJHCNSA-N
XLogP10.29
TPSA29.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds17
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500559.84
LogP ≤ 510.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (3E,5E,8Z,9Z,12E,14Z,17Z)-17-[(Z)-3-(2,3-dimethylpyrrolo[2,3-c]pyridin-1-yl)prop-1-enyl]-15-ethenyl-6-ethyl-8-ethylidene-N-methylicosa-1,3,5,9,12,14,17,19-octaen-3-amine with MolForge

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Related Compounds

2,3-dimethyl-1-(2-methylpropyl)pyrrolo[2,3-c]pyridine
CID 68810894
2,3-dimethyl-1-(3-methylbut-2-enyl)pyrrolo[2,3-c]pyridine;hydrochloride
CID 68813353
1-chloro-2,3-dimethylpyrrolo[2,3-c]pyridine
CID 141136088
4-[(Z)-2-ethenylbut-2-enyl]-3-ethylpyridine
CID 173481390
9-prop-2-enylpyrido[3,4-b]indole
CID 53258041
(3E,5Z)-N,6-dimethylocta-1,3,5-trien-3-amine
CID 155329914
(4Z)-4-ethenylhepta-4,6-dien-1-amine;formaldehyde;pyridine-4-carbohydrazide
CID 144925725
(3Z)-3-ethylhexa-1,3,5-triene
CID 22044475
N-[(1Z)-2-ethylbuta-1,3-dienyl]methanimine;4-methylpyridine
CID 143838581
N-[1-[1-(2-methylpropyl)benzimidazol-2-yl]ethyl]prop-2-enamide
CID 16969940
3-[(1E)-2-ethenylpenta-1,4-dienyl]-4-methylpyridine
CID 134566553
4-[(2E,4E)-5-(but-1-en-2-ylamino)hepta-2,4,6-trien-3-yl]-5-fluoro-2-[[5-methyl-4-[(1Z)-1-pyridin-3-ylbuta-1,3-dienyl]-1H-imidazol-2-yl]methyl]aniline
CID 145037071

Frequently Asked Questions

What is the IUPAC name of (3E,5E,8Z,9Z,12E,14Z,17Z)-17-[(Z)-3-(2,3-dimethylpyrrolo[2,3-c]pyridin-1-yl)prop-1-enyl]-15-ethenyl-6-ethyl-8-ethylidene-N-methylicosa-1,3,5,9,12,14,17,19-octaen-3-amine?
The IUPAC name of (3E,5E,8Z,9Z,12E,14Z,17Z)-17-[(Z)-3-(2,3-dimethylpyrrolo[2,3-c]pyridin-1-yl)prop-1-enyl]-15-ethenyl-6-ethyl-8-ethylidene-N-methylicosa-1,3,5,9,12,14,17,19-octaen-3-amine (CID 142955102) is (3E,5E,8Z,9Z,12E,14Z,17Z)-17-[(Z)-3-(2,3-dimethylpyrrolo[2,3-c]pyridin-1-yl)prop-1-enyl]-15-ethenyl-6-ethyl-8-ethylidene-N-methylicosa-1,3,5,9,12,14,17,19-octaen-3-amine.
What is the SMILES notation for (3E,5E,8Z,9Z,12E,14Z,17Z)-17-[(Z)-3-(2,3-dimethylpyrrolo[2,3-c]pyridin-1-yl)prop-1-enyl]-15-ethenyl-6-ethyl-8-ethylidene-N-methylicosa-1,3,5,9,12,14,17,19-octaen-3-amine?
The canonical SMILES for (3E,5E,8Z,9Z,12E,14Z,17Z)-17-[(Z)-3-(2,3-dimethylpyrrolo[2,3-c]pyridin-1-yl)prop-1-enyl]-15-ethenyl-6-ethyl-8-ethylidene-N-methylicosa-1,3,5,9,12,14,17,19-octaen-3-amine is C=C/C=C(\C=C/Cn1c(C)c(C)c2ccncc21)C/C(C=C)=C/C=C/C/C=C\C(=C/C)C/C(=C/C=C(\C=C)NC)CC.
What is the InChIKey of (3E,5E,8Z,9Z,12E,14Z,17Z)-17-[(Z)-3-(2,3-dimethylpyrrolo[2,3-c]pyridin-1-yl)prop-1-enyl]-15-ethenyl-6-ethyl-8-ethylidene-N-methylicosa-1,3,5,9,12,14,17,19-octaen-3-amine?
The InChIKey is PEXPQKOHYGVATA-QLIYJHCNSA-N. The full InChI is InChI=1S/C39H49N3/c1-9-19-36(22-18-27-42-32(7)31(6)38-25-26-41-30-39(38)42)29-34(11-3)21-17-15-14-16-20-33(10-2)28-35(12-4)23-24-37(13-5)40-8/h9-11,13,15-26,30,40H,1,3,5,12,14,27-29H2,2,4,6-8H3/b17-15+,20-16-,22-18-,33-10+,34-21+,35-23+,36-19+,37-24+.
What are the key properties of (3E,5E,8Z,9Z,12E,14Z,17Z)-17-[(Z)-3-(2,3-dimethylpyrrolo[2,3-c]pyridin-1-yl)prop-1-enyl]-15-ethenyl-6-ethyl-8-ethylidene-N-methylicosa-1,3,5,9,12,14,17,19-octaen-3-amine?
(3E,5E,8Z,9Z,12E,14Z,17Z)-17-[(Z)-3-(2,3-dimethylpyrrolo[2,3-c]pyridin-1-yl)prop-1-enyl]-15-ethenyl-6-ethyl-8-ethylidene-N-methylicosa-1,3,5,9,12,14,17,19-octaen-3-amine has a molecular weight of 559.84 g/mol, XLogP of 10.29, 17 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3E,5E,8Z,9Z,12E,14Z,17Z)-17-[(Z)-3-(2,3-dimethylpyrrolo[2,3-c]pyridin-1-yl)prop-1-enyl]-15-ethenyl-6-ethyl-8-ethylidene-N-methylicosa-1,3,5,9,12,14,17,19-octaen-3-amine is sourced from PubChem (CID 142955102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).