2-[(1Z)-buta-1,3-dienyl]-1-[(3Z)-1-(3,5-dipyridin-2-ylphenyl)hexa-1,3,5-trien-2-yl]-3-methylindol-5-amine

C35H30N4 — CID 144976741

IUPAC2-[(1Z)-buta-1,3-dienyl]-1-[(3Z)-1-(3,5-dipyridin-2-ylphenyl)hexa-1,3,5-trien-2-yl]-3-methylindol-5-amine
SMILESC=C/C=C\C(=Cc1cc(-c2ccccn2)cc(-c2ccccn2)c1)n1c(/C=C\C=C)c(C)c2cc(N)ccc21
InChIInChI=1S/C35H30N4/c1-4-6-12-30(39-34(15-7-5-2)25(3)31-24-29(36)16-17-35(31)39)22-26-20-27(32-13-8-10-18-37-32)23-28(21-26)33-14-9-11-19-38-33/h4-24H,1-2,36H2,3H3/b12-6-,15-7-,30-22?
InChIKeyVVWQXKGKPGYUAB-HNPDKNPGSA-N
MW506.65 g/mol
LogP8.60
Rot. Bonds8

About 2-[(1Z)-buta-1,3-dienyl]-1-[(3Z)-1-(3,5-dipyridin-2-ylphenyl)hexa-1,3,5-trien-2-yl]-3-methylindol-5-amine

2-[(1Z)-buta-1,3-dienyl]-1-[(3Z)-1-(3,5-dipyridin-2-ylphenyl)hexa-1,3,5-trien-2-yl]-3-methylindol-5-amine (PubChem CID 144976741) has the molecular formula C35H30N4 and a molecular weight of 506.65 g/mol. Its IUPAC name is 2-[(1Z)-buta-1,3-dienyl]-1-[(3Z)-1-(3,5-dipyridin-2-ylphenyl)hexa-1,3,5-trien-2-yl]-3-methylindol-5-amine.

Molecular Properties

Compound Name2-[(1Z)-buta-1,3-dienyl]-1-[(3Z)-1-(3,5-dipyridin-2-ylphenyl)hexa-1,3,5-trien-2-yl]-3-methylindol-5-amine
PubChem CID144976741
Molecular FormulaC35H30N4
Molecular Weight506.65 g/mol
Exact Mass506.25
IUPAC Name2-[(1Z)-buta-1,3-dienyl]-1-[(3Z)-1-(3,5-dipyridin-2-ylphenyl)hexa-1,3,5-trien-2-yl]-3-methylindol-5-amine
SMILESC=C/C=C\C(=Cc1cc(-c2ccccn2)cc(-c2ccccn2)c1)n1c(/C=C\C=C)c(C)c2cc(N)ccc21
InChIInChI=1S/C35H30N4/c1-4-6-12-30(39-34(15-7-5-2)25(3)31-24-29(36)16-17-35(31)39)22-26-20-27(32-13-8-10-18-37-32)23-28(21-26)33-14-9-11-19-38-33/h4-24H,1-2,36H2,3H3/b12-6-,15-7-,30-22?
InChIKeyVVWQXKGKPGYUAB-HNPDKNPGSA-N
XLogP8.60
TPSA56.73 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500506.65
LogP ≤ 58.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-[(1Z)-buta-1,3-dienyl]-1-[(3Z)-1-(3,5-dipyridin-2-ylphenyl)hexa-1,3,5-trien-2-yl]-3-methylindol-5-amine with MolForge

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Related Compounds

2-[5-[(1Z)-buta-1,3-dienyl]-1,4-dimethylimidazol-2-yl]pyridine
CID 143627540
8-[2-[(1Z)-buta-1,3-dienyl]-3-methyl-1-(4-phenylphenyl)indol-7-yl]-5-(4-phenylphenyl)pyrido[3,2-b]indole
CID 166718852
2-[3-[3-(3,5-dipyridin-2-ylphenyl)-5-methylphenyl]-5-pyridin-2-ylphenyl]pyridine
CID 58556429
3-[9-[2-[(1Z)-buta-1,3-dienyl]-3-methyl-1-phenylindol-5-yl]carbazol-3-yl]-9-phenylcarbazole
CID 139481669
9-pyridin-2-ylcarbazol-3-amine
CID 135208084
2-[3-[(2E,4Z)-hepta-2,4,6-trien-2-yl]phenyl]pyridine
CID 88984684
9-[3-[5-[3-[2-[(1Z)-buta-1,3-dienyl]-3-methylindol-1-yl]phenyl]-3-pyridinyl]phenyl]carbazole
CID 167161151
2-[3-(3-methylphenyl)-5-pyridin-2-ylphenyl]pyridine
CID 123620977
2-[4-[(1Z)-buta-1,3-dienyl]thiophen-2-yl]pyridine
CID 143836856
1-N,1-N,3-N,3-N-tetramethyl-5-pyridin-2-ylbenzene-1,3-diamine
CID 102138084
2-[3-[4-(3,5-dimethylphenyl)phenyl]-5-[(3Z,5Z)-hepta-1,3,5-trien-2-yl]phenyl]pyridine
CID 144815651
9-[4-[3-[4-[2-[(1Z)-buta-1,3-dienyl]-3-methylindol-1-yl]phenyl]-1,4-bis(4-carbazol-9-ylphenyl)naphthalen-2-yl]phenyl]carbazole
CID 89334592

Frequently Asked Questions

What is the IUPAC name of 2-[(1Z)-buta-1,3-dienyl]-1-[(3Z)-1-(3,5-dipyridin-2-ylphenyl)hexa-1,3,5-trien-2-yl]-3-methylindol-5-amine?
The IUPAC name of 2-[(1Z)-buta-1,3-dienyl]-1-[(3Z)-1-(3,5-dipyridin-2-ylphenyl)hexa-1,3,5-trien-2-yl]-3-methylindol-5-amine (CID 144976741) is 2-[(1Z)-buta-1,3-dienyl]-1-[(3Z)-1-(3,5-dipyridin-2-ylphenyl)hexa-1,3,5-trien-2-yl]-3-methylindol-5-amine.
What is the SMILES notation for 2-[(1Z)-buta-1,3-dienyl]-1-[(3Z)-1-(3,5-dipyridin-2-ylphenyl)hexa-1,3,5-trien-2-yl]-3-methylindol-5-amine?
The canonical SMILES for 2-[(1Z)-buta-1,3-dienyl]-1-[(3Z)-1-(3,5-dipyridin-2-ylphenyl)hexa-1,3,5-trien-2-yl]-3-methylindol-5-amine is C=C/C=C\C(=Cc1cc(-c2ccccn2)cc(-c2ccccn2)c1)n1c(/C=C\C=C)c(C)c2cc(N)ccc21.
What is the InChIKey of 2-[(1Z)-buta-1,3-dienyl]-1-[(3Z)-1-(3,5-dipyridin-2-ylphenyl)hexa-1,3,5-trien-2-yl]-3-methylindol-5-amine?
The InChIKey is VVWQXKGKPGYUAB-HNPDKNPGSA-N. The full InChI is InChI=1S/C35H30N4/c1-4-6-12-30(39-34(15-7-5-2)25(3)31-24-29(36)16-17-35(31)39)22-26-20-27(32-13-8-10-18-37-32)23-28(21-26)33-14-9-11-19-38-33/h4-24H,1-2,36H2,3H3/b12-6-,15-7-,30-22?.
What are the key properties of 2-[(1Z)-buta-1,3-dienyl]-1-[(3Z)-1-(3,5-dipyridin-2-ylphenyl)hexa-1,3,5-trien-2-yl]-3-methylindol-5-amine?
2-[(1Z)-buta-1,3-dienyl]-1-[(3Z)-1-(3,5-dipyridin-2-ylphenyl)hexa-1,3,5-trien-2-yl]-3-methylindol-5-amine has a molecular weight of 506.65 g/mol, XLogP of 8.60, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1Z)-buta-1,3-dienyl]-1-[(3Z)-1-(3,5-dipyridin-2-ylphenyl)hexa-1,3,5-trien-2-yl]-3-methylindol-5-amine is sourced from PubChem (CID 144976741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).