[3-[5-[3-[3-(4,5-dihydro-3H-pyridazin-2-yl)but-3-enyl]-5-methylphenyl]-2-[(3Z,5Z)-6,7-dimethylnona-1,3,5-trien-5-yl]-1-ethylindol-3-yl]-2,2-dimethylpropyl] formate;methanamine

C43H60N4O2 — CID 156736733

IUPAC[3-[5-[3-[3-(4,5-dihydro-3H-pyridazin-2-yl)but-3-enyl]-5-methylphenyl]-2-[(3Z,5Z)-6,7-dimethylnona-1,3,5-trien-5-yl]-1-ethylindol-3-yl]-2,2-dimethylpropyl] formate;methanamine
SMILESC=C/C=C\C(=C(/C)C(C)CC)c1c(CC(C)(C)COC=O)c2cc(-c3cc(C)cc(CCC(=C)N4CCCC=N4)c3)ccc2n1CC.CN
InChIInChI=1S/C42H55N3O2.CH5N/c1-10-13-16-37(33(7)31(5)11-2)41-39(27-42(8,9)28-47-29-46)38-26-35(19-20-40(38)44(41)12-3)36-24-30(4)23-34(25-36)18-17-32(6)45-22-15-14-21-43-45;1-2/h10,13,16,19-21,23-26,29,31H,1,6,11-12,14-15,17-18,22,27-28H2,2-5,7-9H3;2H2,1H3/b16-13-,37-33-;
InChIKeyOKWNDDJKFGNYAB-TYICQHEWSA-N
MW664.98 g/mol
LogP10.04
Rot. Bonds16

About [3-[5-[3-[3-(4,5-dihydro-3H-pyridazin-2-yl)but-3-enyl]-5-methylphenyl]-2-[(3Z,5Z)-6,7-dimethylnona-1,3,5-trien-5-yl]-1-ethylindol-3-yl]-2,2-dimethylpropyl] formate;methanamine

[3-[5-[3-[3-(4,5-dihydro-3H-pyridazin-2-yl)but-3-enyl]-5-methylphenyl]-2-[(3Z,5Z)-6,7-dimethylnona-1,3,5-trien-5-yl]-1-ethylindol-3-yl]-2,2-dimethylpropyl] formate;methanamine (PubChem CID 156736733) has the molecular formula C43H60N4O2 and a molecular weight of 664.98 g/mol. Its IUPAC name is [3-[5-[3-[3-(4,5-dihydro-3H-pyridazin-2-yl)but-3-enyl]-5-methylphenyl]-2-[(3Z,5Z)-6,7-dimethylnona-1,3,5-trien-5-yl]-1-ethylindol-3-yl]-2,2-dimethylpropyl] formate;methanamine.

Molecular Properties

Compound Name[3-[5-[3-[3-(4,5-dihydro-3H-pyridazin-2-yl)but-3-enyl]-5-methylphenyl]-2-[(3Z,5Z)-6,7-dimethylnona-1,3,5-trien-5-yl]-1-ethylindol-3-yl]-2,2-dimethylpropyl] formate;methanamine
PubChem CID156736733
Molecular FormulaC43H60N4O2
Molecular Weight664.98 g/mol
Exact Mass664.47
IUPAC Name[3-[5-[3-[3-(4,5-dihydro-3H-pyridazin-2-yl)but-3-enyl]-5-methylphenyl]-2-[(3Z,5Z)-6,7-dimethylnona-1,3,5-trien-5-yl]-1-ethylindol-3-yl]-2,2-dimethylpropyl] formate;methanamine
SMILESC=C/C=C\C(=C(/C)C(C)CC)c1c(CC(C)(C)COC=O)c2cc(-c3cc(C)cc(CCC(=C)N4CCCC=N4)c3)ccc2n1CC.CN
InChIInChI=1S/C42H55N3O2.CH5N/c1-10-13-16-37(33(7)31(5)11-2)41-39(27-42(8,9)28-47-29-46)38-26-35(19-20-40(38)44(41)12-3)36-24-30(4)23-34(25-36)18-17-32(6)45-22-15-14-21-43-45;1-2/h10,13,16,19-21,23-26,29,31H,1,6,11-12,14-15,17-18,22,27-28H2,2-5,7-9H3;2H2,1H3/b16-13-,37-33-;
InChIKeyOKWNDDJKFGNYAB-TYICQHEWSA-N
XLogP10.04
TPSA72.85 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds16
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500664.98
LogP ≤ 510.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze [3-[5-[3-[3-(4,5-dihydro-3H-pyridazin-2-yl)but-3-enyl]-5-methylphenyl]-2-[(3Z,5Z)-6,7-dimethylnona-1,3,5-trien-5-yl]-1-ethylindol-3-yl]-2,2-dimethylpropyl] formate;methanamine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-(2-cyano-4-methylpent-1-en-3-yl)-N-methylformamide;[3-[5-[3-[3-(4,5-dihydro-3H-pyridazin-2-yl)-3-oxopropyl]-5-hydroxyphenyl]-1-ethyl-2-[2-(hydroxymethyl)-3-pyridinyl]indol-3-yl]-2,2-dimethylpropyl] formate;(E)-2-(pyrrolidine-1-carbonyl)but-2-enenitrile
CID 169183530
1-[4-[2-[(2Z,4Z)-5,6-dimethylocta-2,4-dien-4-yl]-3-(2,2-dimethyl-5-oxohexyl)-1-ethylindol-5-yl]-1,3-thiazol-2-yl]-7-hydrazinyl-4-methylheptan-3-one
CID 171516962
acetonitrile;ethane;[3-[1-ethyl-5-[3-(7-hydrazinyl-3-oxoheptyl)-5-hydroxyphenyl]-2-[2-(1-methoxypropyl)-3-pyridinyl]indol-3-yl]-2,2-dimethylpropyl] formate
CID 166115653
sodium;[3-[5-[3-[2-[[2-(dimethylamino)-3-methylbutanoyl]amino]-3-[ethylamino(methyl)amino]-3-oxopropyl]-5-methylphenyl]-1-ethyl-2-[2-(1-methoxyethyl)-3-pyridinyl]indol-3-yl]-2,2-dimethylpropyl] formate;2-(3-formylpyrrolidin-1-yl)prop-2-enylazanide
CID 171516677
[3-[1-ethyl-5-[3-hydroxy-5-(7-oxoheptyl)phenyl]-2-[2-(methoxymethyl)-3-pyridinyl]indol-3-yl]-2,2-dimethylpropyl] formate
CID 166115835
[3-[1-ethyl-2-[2-(1-methoxyethyl)-5-propyl-3-pyridinyl]-5-methylindol-3-yl]-2,2-dimethylpropyl] formate
CID 166116296
[3-[2-[3-[(dimethylamino)methyl]-1-methylpyrazol-5-yl]-1-ethyl-5-[3-hydroxy-5-(7-oxoheptyl)phenyl]indol-3-yl]-2,2-dimethylpropyl] formate;3-N,4-dimethylpent-1-ene-2,3-diamine;hydrazine
CID 169183567
[3-[5-[3-[3-(diazinan-1-yl)-2-[[2-[(2-ethylpyrrolidine-3-carbonyl)-methylamino]-3-methylbutanoyl]amino]-3-oxopropyl]-5-methylphenyl]-1-ethyl-2-[2-(1-methoxyethyl)-3-pyridinyl]indol-3-yl]-2,2-dimethylpropyl] formate
CID 166145430
3-(2,2-dimethylpentyl)-1-ethyl-2-(6-ethyl-1,2-dihydropyridin-5-yl)-5-[3-methyl-5-(2-methylbut-3-enyl)phenyl]indole
CID 165399606
(E)-(2-cyano-2-oxoethylidene)-(2,3-dimethyldiazetidine-1-carbonyl)-methylazanium;ethane;[3-[1-ethyl-5-[3-(7-hydrazinyl-3-oxoheptyl)-5-hydroxyphenyl]-2-[2-(methoxymethyl)-3-pyridinyl]indol-3-yl]-2,2-dimethylpropyl] formate;propane;prop-2-enal
CID 166144472
[3-[5-[3-[3-(diazinan-1-yl)-2-[[3-methyl-2-[methyl-[1-[(3S)-pyrrolidin-3-yl]ethenyl]amino]butanoyl]amino]-3-oxopropyl]-5-hydroxyphenyl]-1-ethyl-2-(6-ethyl-1,2-dihydropyridin-5-yl)indol-3-yl]-2,2-dimethylpropyl] formate
CID 170065712
[3-[5-[3-[3-(diazinan-1-yl)-2-[[2-[ethenyl(methyl)amino]-3-methylbutanoyl]amino]-3-oxopropyl]-5-methylphenyl]-2-[2-(1-methoxyethyl)-3-pyridinyl]-1-methylindol-3-yl]-2,2-dimethylpropyl] formate;1-pent-1-en-3-yn-2-ylpyrrolidine
CID 169183386

Frequently Asked Questions

What is the IUPAC name of [3-[5-[3-[3-(4,5-dihydro-3H-pyridazin-2-yl)but-3-enyl]-5-methylphenyl]-2-[(3Z,5Z)-6,7-dimethylnona-1,3,5-trien-5-yl]-1-ethylindol-3-yl]-2,2-dimethylpropyl] formate;methanamine?
The IUPAC name of [3-[5-[3-[3-(4,5-dihydro-3H-pyridazin-2-yl)but-3-enyl]-5-methylphenyl]-2-[(3Z,5Z)-6,7-dimethylnona-1,3,5-trien-5-yl]-1-ethylindol-3-yl]-2,2-dimethylpropyl] formate;methanamine (CID 156736733) is [3-[5-[3-[3-(4,5-dihydro-3H-pyridazin-2-yl)but-3-enyl]-5-methylphenyl]-2-[(3Z,5Z)-6,7-dimethylnona-1,3,5-trien-5-yl]-1-ethylindol-3-yl]-2,2-dimethylpropyl] formate;methanamine.
What is the SMILES notation for [3-[5-[3-[3-(4,5-dihydro-3H-pyridazin-2-yl)but-3-enyl]-5-methylphenyl]-2-[(3Z,5Z)-6,7-dimethylnona-1,3,5-trien-5-yl]-1-ethylindol-3-yl]-2,2-dimethylpropyl] formate;methanamine?
The canonical SMILES for [3-[5-[3-[3-(4,5-dihydro-3H-pyridazin-2-yl)but-3-enyl]-5-methylphenyl]-2-[(3Z,5Z)-6,7-dimethylnona-1,3,5-trien-5-yl]-1-ethylindol-3-yl]-2,2-dimethylpropyl] formate;methanamine is C=C/C=C\C(=C(/C)C(C)CC)c1c(CC(C)(C)COC=O)c2cc(-c3cc(C)cc(CCC(=C)N4CCCC=N4)c3)ccc2n1CC.CN.
What is the InChIKey of [3-[5-[3-[3-(4,5-dihydro-3H-pyridazin-2-yl)but-3-enyl]-5-methylphenyl]-2-[(3Z,5Z)-6,7-dimethylnona-1,3,5-trien-5-yl]-1-ethylindol-3-yl]-2,2-dimethylpropyl] formate;methanamine?
The InChIKey is OKWNDDJKFGNYAB-TYICQHEWSA-N. The full InChI is InChI=1S/C42H55N3O2.CH5N/c1-10-13-16-37(33(7)31(5)11-2)41-39(27-42(8,9)28-47-29-46)38-26-35(19-20-40(38)44(41)12-3)36-24-30(4)23-34(25-36)18-17-32(6)45-22-15-14-21-43-45;1-2/h10,13,16,19-21,23-26,29,31H,1,6,11-12,14-15,17-18,22,27-28H2,2-5,7-9H3;2H2,1H3/b16-13-,37-33-;.
What are the key properties of [3-[5-[3-[3-(4,5-dihydro-3H-pyridazin-2-yl)but-3-enyl]-5-methylphenyl]-2-[(3Z,5Z)-6,7-dimethylnona-1,3,5-trien-5-yl]-1-ethylindol-3-yl]-2,2-dimethylpropyl] formate;methanamine?
[3-[5-[3-[3-(4,5-dihydro-3H-pyridazin-2-yl)but-3-enyl]-5-methylphenyl]-2-[(3Z,5Z)-6,7-dimethylnona-1,3,5-trien-5-yl]-1-ethylindol-3-yl]-2,2-dimethylpropyl] formate;methanamine has a molecular weight of 664.98 g/mol, XLogP of 10.04, 16 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[5-[3-[3-(4,5-dihydro-3H-pyridazin-2-yl)but-3-enyl]-5-methylphenyl]-2-[(3Z,5Z)-6,7-dimethylnona-1,3,5-trien-5-yl]-1-ethylindol-3-yl]-2,2-dimethylpropyl] formate;methanamine is sourced from PubChem (CID 156736733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).