ethyl 1-methyl-2-(methylaminomethyl)-5-[(1E,6Z,8Z)-5-methylidenecyclodeca-1,6,8-trien-1-yl]indole-3-carboxylate

C25H30N2O2 — CID 170071517

IUPACethyl 1-methyl-2-(methylaminomethyl)-5-[(1E,6Z,8Z)-5-methylidenecyclodeca-1,6,8-trien-1-yl]indole-3-carboxylate
SMILESC=C1/C=C\C=C/C/C(c2ccc3c(c2)c(C(=O)OCC)c(CNC)n3C)=C\CC1
InChIInChI=1S/C25H30N2O2/c1-5-29-25(28)24-21-16-20(14-15-22(21)27(4)23(24)17-26-3)19-12-8-6-7-10-18(2)11-9-13-19/h6-8,10,13-16,26H,2,5,9,11-12,17H2,1,3-4H3/b8-6-,10-7-,19-13+
InChIKeyWTVMITDMDKILDL-DJZHXDGTSA-N
MW390.53 g/mol
LogP5.31
Rot. Bonds5

About ethyl 1-methyl-2-(methylaminomethyl)-5-[(1E,6Z,8Z)-5-methylidenecyclodeca-1,6,8-trien-1-yl]indole-3-carboxylate

ethyl 1-methyl-2-(methylaminomethyl)-5-[(1E,6Z,8Z)-5-methylidenecyclodeca-1,6,8-trien-1-yl]indole-3-carboxylate (PubChem CID 170071517) has the molecular formula C25H30N2O2 and a molecular weight of 390.53 g/mol. Its IUPAC name is ethyl 1-methyl-2-(methylaminomethyl)-5-[(1E,6Z,8Z)-5-methylidenecyclodeca-1,6,8-trien-1-yl]indole-3-carboxylate.

Molecular Properties

Compound Nameethyl 1-methyl-2-(methylaminomethyl)-5-[(1E,6Z,8Z)-5-methylidenecyclodeca-1,6,8-trien-1-yl]indole-3-carboxylate
PubChem CID170071517
Molecular FormulaC25H30N2O2
Molecular Weight390.53 g/mol
Exact Mass390.23
IUPAC Nameethyl 1-methyl-2-(methylaminomethyl)-5-[(1E,6Z,8Z)-5-methylidenecyclodeca-1,6,8-trien-1-yl]indole-3-carboxylate
SMILESC=C1/C=C\C=C/C/C(c2ccc3c(c2)c(C(=O)OCC)c(CNC)n3C)=C\CC1
InChIInChI=1S/C25H30N2O2/c1-5-29-25(28)24-21-16-20(14-15-22(21)27(4)23(24)17-26-3)19-12-8-6-7-10-18(2)11-9-13-19/h6-8,10,13-16,26H,2,5,9,11-12,17H2,1,3-4H3/b8-6-,10-7-,19-13+
InChIKeyWTVMITDMDKILDL-DJZHXDGTSA-N
XLogP5.31
TPSA43.26 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500390.53
LogP ≤ 55.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze ethyl 1-methyl-2-(methylaminomethyl)-5-[(1E,6Z,8Z)-5-methylidenecyclodeca-1,6,8-trien-1-yl]indole-3-carboxylate with MolForge

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Related Compounds

ethyl 1-methyl-2-(methylaminomethyl)-5-phenylindole-3-carboxylate
CID 170077347
ethyl 2-(aminomethyl)-6-(cyclohexen-1-yl)-1-methylindole-3-carboxylate
CID 163883095
ethyl 6-(cyclohexen-1-yl)-2-[(diaminomethylideneamino)methyl]-1-methylindole-3-carboxylate
CID 163985158
ethyl 6-bromo-1-methyl-2-(methylaminomethyl)-5-naphthalen-1-ylindole-3-carboxylate
CID 170078093
ethyl 2-[(aminomethylideneamino)methyl]-5-(3,4-dihydronaphthalen-1-yl)-1-methylindole-3-carboxylate
CID 170077674
ethyl 5-hydroxy-1-methyl-2-(pyrrolidin-1-ylmethyl)indole-3-carboxylate
CID 71694791
ethyl 2-(anilinomethyl)-5-hydroxy-1-methyl-4-(methylaminomethyl)-6-phenylindole-3-carboxylate
CID 58327019
ethyl 2-(methylaminomethyl)-1-phenylindole-3-carboxylate
CID 170071224
ethyl 2-(aminomethyl)-6-(cyclopenten-1-yl)-1-methyl-5-naphthalen-1-ylindole-3-carboxylate
CID 170076574
ethyl 1,2-dimethyl-5-(methylcarbamoyloxy)indole-3-carboxylate
CID 792346
(5-acetyloxy-3-ethoxycarbonyl-1-methylindol-2-yl)methyl-dimethylazanium chloride
CID 44662074
ethyl 5-hydroxy-1-methyl-2-phenylindole-3-carboxylate
CID 1257583

Frequently Asked Questions

What is the IUPAC name of ethyl 1-methyl-2-(methylaminomethyl)-5-[(1E,6Z,8Z)-5-methylidenecyclodeca-1,6,8-trien-1-yl]indole-3-carboxylate?
The IUPAC name of ethyl 1-methyl-2-(methylaminomethyl)-5-[(1E,6Z,8Z)-5-methylidenecyclodeca-1,6,8-trien-1-yl]indole-3-carboxylate (CID 170071517) is ethyl 1-methyl-2-(methylaminomethyl)-5-[(1E,6Z,8Z)-5-methylidenecyclodeca-1,6,8-trien-1-yl]indole-3-carboxylate.
What is the SMILES notation for ethyl 1-methyl-2-(methylaminomethyl)-5-[(1E,6Z,8Z)-5-methylidenecyclodeca-1,6,8-trien-1-yl]indole-3-carboxylate?
The canonical SMILES for ethyl 1-methyl-2-(methylaminomethyl)-5-[(1E,6Z,8Z)-5-methylidenecyclodeca-1,6,8-trien-1-yl]indole-3-carboxylate is C=C1/C=C\C=C/C/C(c2ccc3c(c2)c(C(=O)OCC)c(CNC)n3C)=C\CC1.
What is the InChIKey of ethyl 1-methyl-2-(methylaminomethyl)-5-[(1E,6Z,8Z)-5-methylidenecyclodeca-1,6,8-trien-1-yl]indole-3-carboxylate?
The InChIKey is WTVMITDMDKILDL-DJZHXDGTSA-N. The full InChI is InChI=1S/C25H30N2O2/c1-5-29-25(28)24-21-16-20(14-15-22(21)27(4)23(24)17-26-3)19-12-8-6-7-10-18(2)11-9-13-19/h6-8,10,13-16,26H,2,5,9,11-12,17H2,1,3-4H3/b8-6-,10-7-,19-13+.
What are the key properties of ethyl 1-methyl-2-(methylaminomethyl)-5-[(1E,6Z,8Z)-5-methylidenecyclodeca-1,6,8-trien-1-yl]indole-3-carboxylate?
ethyl 1-methyl-2-(methylaminomethyl)-5-[(1E,6Z,8Z)-5-methylidenecyclodeca-1,6,8-trien-1-yl]indole-3-carboxylate has a molecular weight of 390.53 g/mol, XLogP of 5.31, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-methyl-2-(methylaminomethyl)-5-[(1E,6Z,8Z)-5-methylidenecyclodeca-1,6,8-trien-1-yl]indole-3-carboxylate is sourced from PubChem (CID 170071517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).