acetylene;5-[(2E,4E)-5-(ethenylamino)hepta-2,4,6-trien-3-yl]-3-[(4-pyridin-3-yl-1H-indol-2-yl)methyl]pyridin-2-amine;propane

C33H37N5 — CID 154655046

IUPACacetylene;5-[(2E,4E)-5-(ethenylamino)hepta-2,4,6-trien-3-yl]-3-[(4-pyridin-3-yl-1H-indol-2-yl)methyl]pyridin-2-amine;propane
SMILESC#C.C=CN/C(C=C)=C/C(=C\C)c1cnc(N)c(Cc2cc3c(-c4cccnc4)cccc3[nH]2)c1.CCC
InChIInChI=1S/C28H27N5.C3H8.C2H2/c1-4-19(14-23(5-2)31-6-3)22-13-21(28(29)32-18-22)15-24-16-26-25(10-7-11-27(26)33-24)20-9-8-12-30-17-20;1-3-2;1-2/h4-14,16-18,31,33H,2-3,15H2,1H3,(H2,29,32);3H2,1-2H3;1-2H/b19-4+,23-14+;;
InChIKeyZLPJUXWVIYYPHL-KUKXNPSUSA-N
MW503.69 g/mol
LogP7.67
Rot. Bonds8

About acetylene;5-[(2E,4E)-5-(ethenylamino)hepta-2,4,6-trien-3-yl]-3-[(4-pyridin-3-yl-1H-indol-2-yl)methyl]pyridin-2-amine;propane

acetylene;5-[(2E,4E)-5-(ethenylamino)hepta-2,4,6-trien-3-yl]-3-[(4-pyridin-3-yl-1H-indol-2-yl)methyl]pyridin-2-amine;propane (PubChem CID 154655046) has the molecular formula C33H37N5 and a molecular weight of 503.69 g/mol. Its IUPAC name is acetylene;5-[(2E,4E)-5-(ethenylamino)hepta-2,4,6-trien-3-yl]-3-[(4-pyridin-3-yl-1H-indol-2-yl)methyl]pyridin-2-amine;propane.

Molecular Properties

Compound Nameacetylene;5-[(2E,4E)-5-(ethenylamino)hepta-2,4,6-trien-3-yl]-3-[(4-pyridin-3-yl-1H-indol-2-yl)methyl]pyridin-2-amine;propane
PubChem CID154655046
Molecular FormulaC33H37N5
Molecular Weight503.69 g/mol
Exact Mass503.30
IUPAC Nameacetylene;5-[(2E,4E)-5-(ethenylamino)hepta-2,4,6-trien-3-yl]-3-[(4-pyridin-3-yl-1H-indol-2-yl)methyl]pyridin-2-amine;propane
SMILESC#C.C=CN/C(C=C)=C/C(=C\C)c1cnc(N)c(Cc2cc3c(-c4cccnc4)cccc3[nH]2)c1.CCC
InChIInChI=1S/C28H27N5.C3H8.C2H2/c1-4-19(14-23(5-2)31-6-3)22-13-21(28(29)32-18-22)15-24-16-26-25(10-7-11-27(26)33-24)20-9-8-12-30-17-20;1-3-2;1-2/h4-14,16-18,31,33H,2-3,15H2,1H3,(H2,29,32);3H2,1-2H3;1-2H/b19-4+,23-14+;;
InChIKeyZLPJUXWVIYYPHL-KUKXNPSUSA-N
XLogP7.67
TPSA79.62 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500503.69
LogP ≤ 57.67
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

acetylene;5-[(2E,4E)-5-(dimethylamino)hepta-2,4,6-trien-3-yl]-3-[[4-(3-fluorophenyl)-1H-indol-2-yl]methyl]-N-methylpyridin-2-amine
CID 145245539
(3E,5E)-N-(1-cyclobutylethenyl)-5-[3-(4-pyridin-3-yl-1H-indol-2-yl)-2H-pyrazolo[3,4-b]pyridin-5-yl]hepta-1,3,5-trien-3-amine
CID 154654848
5-[(2E,4Z)-5-(1-aminoethenyl)-6-(4-pyridin-3-yl-1H-indol-2-yl)hepta-2,4,6-trien-3-yl]-N-(3-methylbut-1-en-2-yl)pyridin-3-amine
CID 145245725
(3E,5E)-5-[3-(4-pyridin-3-yl-1H-pyrrolo[2,3-b]pyridin-2-yl)-1H-pyrazolo[4,3-b]pyridin-5-yl]hepta-1,3,5-trien-3-amine
CID 145251935
N-[(3E,5E)-5-[3-(4-pyridin-3-yl-1H-benzimidazol-2-yl)-1H-indazol-5-yl]hepta-1,3,5-trien-3-yl]cyclobutanecarboxamide
CID 144667677
3-[4-(4-fluorophenyl)-1H-pyrrolo[2,3-b]pyridine-2-carboximidoyl]-5-[(2E,4E)-5-(4-methylpent-1-en-2-ylamino)hepta-2,4,6-trien-3-yl]pyridin-2-amine
CID 145250531
(3E,5E)-N-but-1-en-2-yl-5-[3-(4-pyridin-4-yl-1H-pyrrolo[2,3-c]pyridin-2-yl)-1H-indazol-5-yl]hepta-1,3,5-trien-3-amine
CID 145252481
6-pyridin-3-yl-4-[(4-pyridin-4-yl-1H-pyrrolo[3,2-c]pyridin-2-yl)methyl]pyridin-3-amine
CID 145034051
(3E,5E)-N-(1-cyclohexylethenyl)-5-[3-[4-(4-fluorophenyl)-1H-indol-2-yl]-1H-indazol-5-yl]hepta-1,3,5-trien-3-amine
CID 145248160
N-[(1E,3E,5Z)-1-amino-2-[1-methyl-3-(4-pyridin-3-yl-1H-indol-2-yl)indazol-5-yl]hepta-1,3,5-trien-4-yl]benzamide
CID 145247992
4-pyridin-3-yl-2-(3-pyridin-3-yl-1H-pyrazol-5-yl)-1H-indole
CID 137112879
3-(5-pyridin-3-ylnaphthalen-1-yl)pyridine
CID 169050404

Frequently Asked Questions

What is the IUPAC name of acetylene;5-[(2E,4E)-5-(ethenylamino)hepta-2,4,6-trien-3-yl]-3-[(4-pyridin-3-yl-1H-indol-2-yl)methyl]pyridin-2-amine;propane?
The IUPAC name of acetylene;5-[(2E,4E)-5-(ethenylamino)hepta-2,4,6-trien-3-yl]-3-[(4-pyridin-3-yl-1H-indol-2-yl)methyl]pyridin-2-amine;propane (CID 154655046) is acetylene;5-[(2E,4E)-5-(ethenylamino)hepta-2,4,6-trien-3-yl]-3-[(4-pyridin-3-yl-1H-indol-2-yl)methyl]pyridin-2-amine;propane.
What is the SMILES notation for acetylene;5-[(2E,4E)-5-(ethenylamino)hepta-2,4,6-trien-3-yl]-3-[(4-pyridin-3-yl-1H-indol-2-yl)methyl]pyridin-2-amine;propane?
The canonical SMILES for acetylene;5-[(2E,4E)-5-(ethenylamino)hepta-2,4,6-trien-3-yl]-3-[(4-pyridin-3-yl-1H-indol-2-yl)methyl]pyridin-2-amine;propane is C#C.C=CN/C(C=C)=C/C(=C\C)c1cnc(N)c(Cc2cc3c(-c4cccnc4)cccc3[nH]2)c1.CCC.
What is the InChIKey of acetylene;5-[(2E,4E)-5-(ethenylamino)hepta-2,4,6-trien-3-yl]-3-[(4-pyridin-3-yl-1H-indol-2-yl)methyl]pyridin-2-amine;propane?
The InChIKey is ZLPJUXWVIYYPHL-KUKXNPSUSA-N. The full InChI is InChI=1S/C28H27N5.C3H8.C2H2/c1-4-19(14-23(5-2)31-6-3)22-13-21(28(29)32-18-22)15-24-16-26-25(10-7-11-27(26)33-24)20-9-8-12-30-17-20;1-3-2;1-2/h4-14,16-18,31,33H,2-3,15H2,1H3,(H2,29,32);3H2,1-2H3;1-2H/b19-4+,23-14+;;.
What are the key properties of acetylene;5-[(2E,4E)-5-(ethenylamino)hepta-2,4,6-trien-3-yl]-3-[(4-pyridin-3-yl-1H-indol-2-yl)methyl]pyridin-2-amine;propane?
acetylene;5-[(2E,4E)-5-(ethenylamino)hepta-2,4,6-trien-3-yl]-3-[(4-pyridin-3-yl-1H-indol-2-yl)methyl]pyridin-2-amine;propane has a molecular weight of 503.69 g/mol, XLogP of 7.67, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for acetylene;5-[(2E,4E)-5-(ethenylamino)hepta-2,4,6-trien-3-yl]-3-[(4-pyridin-3-yl-1H-indol-2-yl)methyl]pyridin-2-amine;propane is sourced from PubChem (CID 154655046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).