2-methyl-3-[(3E)-2-(2-methyl-1,2-dihydropyridin-6-yl)-5-prop-1-enylnona-1,3-dien-3-yl]-5-prop-1-en-2-yl-2H-indole

C30H38N2 — CID 139419064

IUPAC2-methyl-3-[(3E)-2-(2-methyl-1,2-dihydropyridin-6-yl)-5-prop-1-enylnona-1,3-dien-3-yl]-5-prop-1-en-2-yl-2H-indole
SMILESC=C(C1=CC=CC(C)N1)/C(=C/C(C=CC)CCCC)C1=c2cc(C(=C)C)ccc2=NC1C
InChIInChI=1S/C30H38N2/c1-8-10-14-24(12-9-2)18-26(22(6)28-15-11-13-21(5)31-28)30-23(7)32-29-17-16-25(20(3)4)19-27(29)30/h9,11-13,15-19,21,23-24,31H,3,6,8,10,14H2,1-2,4-5,7H3/b12-9?,26-18-
InChIKeyFKJGXTBZCKTMPN-WGSUEDNDSA-N
MW426.65 g/mol
LogP6.19
Rot. Bonds9

About 2-methyl-3-[(3E)-2-(2-methyl-1,2-dihydropyridin-6-yl)-5-prop-1-enylnona-1,3-dien-3-yl]-5-prop-1-en-2-yl-2H-indole

2-methyl-3-[(3E)-2-(2-methyl-1,2-dihydropyridin-6-yl)-5-prop-1-enylnona-1,3-dien-3-yl]-5-prop-1-en-2-yl-2H-indole (PubChem CID 139419064) has the molecular formula C30H38N2 and a molecular weight of 426.65 g/mol. Its IUPAC name is 2-methyl-3-[(3E)-2-(2-methyl-1,2-dihydropyridin-6-yl)-5-prop-1-enylnona-1,3-dien-3-yl]-5-prop-1-en-2-yl-2H-indole.

Molecular Properties

Compound Name2-methyl-3-[(3E)-2-(2-methyl-1,2-dihydropyridin-6-yl)-5-prop-1-enylnona-1,3-dien-3-yl]-5-prop-1-en-2-yl-2H-indole
PubChem CID139419064
Molecular FormulaC30H38N2
Molecular Weight426.65 g/mol
Exact Mass426.30
IUPAC Name2-methyl-3-[(3E)-2-(2-methyl-1,2-dihydropyridin-6-yl)-5-prop-1-enylnona-1,3-dien-3-yl]-5-prop-1-en-2-yl-2H-indole
SMILESC=C(C1=CC=CC(C)N1)/C(=C/C(C=CC)CCCC)C1=c2cc(C(=C)C)ccc2=NC1C
InChIInChI=1S/C30H38N2/c1-8-10-14-24(12-9-2)18-26(22(6)28-15-11-13-21(5)31-28)30-23(7)32-29-17-16-25(20(3)4)19-27(29)30/h9,11-13,15-19,21,23-24,31H,3,6,8,10,14H2,1-2,4-5,7H3/b12-9?,26-18-
InChIKeyFKJGXTBZCKTMPN-WGSUEDNDSA-N
XLogP6.19
TPSA24.39 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500426.65
LogP ≤ 56.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-3-[(3E)-2-(2-methyl-1,2-dihydropyridin-6-yl)-5-prop-1-enylnona-1,3-dien-3-yl]-5-prop-1-en-2-yl-2H-indole?
The IUPAC name of 2-methyl-3-[(3E)-2-(2-methyl-1,2-dihydropyridin-6-yl)-5-prop-1-enylnona-1,3-dien-3-yl]-5-prop-1-en-2-yl-2H-indole (CID 139419064) is 2-methyl-3-[(3E)-2-(2-methyl-1,2-dihydropyridin-6-yl)-5-prop-1-enylnona-1,3-dien-3-yl]-5-prop-1-en-2-yl-2H-indole.
What is the SMILES notation for 2-methyl-3-[(3E)-2-(2-methyl-1,2-dihydropyridin-6-yl)-5-prop-1-enylnona-1,3-dien-3-yl]-5-prop-1-en-2-yl-2H-indole?
The canonical SMILES for 2-methyl-3-[(3E)-2-(2-methyl-1,2-dihydropyridin-6-yl)-5-prop-1-enylnona-1,3-dien-3-yl]-5-prop-1-en-2-yl-2H-indole is C=C(C1=CC=CC(C)N1)/C(=C/C(C=CC)CCCC)C1=c2cc(C(=C)C)ccc2=NC1C.
What is the InChIKey of 2-methyl-3-[(3E)-2-(2-methyl-1,2-dihydropyridin-6-yl)-5-prop-1-enylnona-1,3-dien-3-yl]-5-prop-1-en-2-yl-2H-indole?
The InChIKey is FKJGXTBZCKTMPN-WGSUEDNDSA-N. The full InChI is InChI=1S/C30H38N2/c1-8-10-14-24(12-9-2)18-26(22(6)28-15-11-13-21(5)31-28)30-23(7)32-29-17-16-25(20(3)4)19-27(29)30/h9,11-13,15-19,21,23-24,31H,3,6,8,10,14H2,1-2,4-5,7H3/b12-9?,26-18-.
What are the key properties of 2-methyl-3-[(3E)-2-(2-methyl-1,2-dihydropyridin-6-yl)-5-prop-1-enylnona-1,3-dien-3-yl]-5-prop-1-en-2-yl-2H-indole?
2-methyl-3-[(3E)-2-(2-methyl-1,2-dihydropyridin-6-yl)-5-prop-1-enylnona-1,3-dien-3-yl]-5-prop-1-en-2-yl-2H-indole has a molecular weight of 426.65 g/mol, XLogP of 6.19, 9 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-3-[(3E)-2-(2-methyl-1,2-dihydropyridin-6-yl)-5-prop-1-enylnona-1,3-dien-3-yl]-5-prop-1-en-2-yl-2H-indole is sourced from PubChem (CID 139419064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).