ethyl 3-[3-amino-5-ethyl-4-(methylamino)phenyl]-3-[3-[2,2-dimethylpropyl-[(2Z,3Z)-2-pentan-2-ylidenehexa-3,5-dienyl]amino]-2,3-dihydro-1H-inden-5-yl]propanoate

C39H57N3O2 — CID 134601334

IUPACethyl 3-[3-amino-5-ethyl-4-(methylamino)phenyl]-3-[3-[2,2-dimethylpropyl-[(2Z,3Z)-2-pentan-2-ylidenehexa-3,5-dienyl]amino]-2,3-dihydro-1H-inden-5-yl]propanoate
SMILESC=C/C=C\C(CN(CC(C)(C)C)C1CCc2ccc(C(CC(=O)OCC)c3cc(N)c(NC)c(CC)c3)cc21)=C(/C)CCC
InChIInChI=1S/C39H57N3O2/c1-10-14-16-31(27(5)15-11-2)25-42(26-39(6,7)8)36-20-19-29-17-18-30(22-34(29)36)33(24-37(43)44-13-4)32-21-28(12-3)38(41-9)35(40)23-32/h10,14,16-18,21-23,33,36,41H,1,11-13,15,19-20,24-26,40H2,2-9H3/b16-14-,31-27-
InChIKeyJFFASMMBPDNKAM-UHZORDRQSA-N
MW599.90 g/mol
LogP9.15
Rot. Bonds15

About ethyl 3-[3-amino-5-ethyl-4-(methylamino)phenyl]-3-[3-[2,2-dimethylpropyl-[(2Z,3Z)-2-pentan-2-ylidenehexa-3,5-dienyl]amino]-2,3-dihydro-1H-inden-5-yl]propanoate

ethyl 3-[3-amino-5-ethyl-4-(methylamino)phenyl]-3-[3-[2,2-dimethylpropyl-[(2Z,3Z)-2-pentan-2-ylidenehexa-3,5-dienyl]amino]-2,3-dihydro-1H-inden-5-yl]propanoate (PubChem CID 134601334) has the molecular formula C39H57N3O2 and a molecular weight of 599.90 g/mol. Its IUPAC name is ethyl 3-[3-amino-5-ethyl-4-(methylamino)phenyl]-3-[3-[2,2-dimethylpropyl-[(2Z,3Z)-2-pentan-2-ylidenehexa-3,5-dienyl]amino]-2,3-dihydro-1H-inden-5-yl]propanoate.

Molecular Properties

Compound Nameethyl 3-[3-amino-5-ethyl-4-(methylamino)phenyl]-3-[3-[2,2-dimethylpropyl-[(2Z,3Z)-2-pentan-2-ylidenehexa-3,5-dienyl]amino]-2,3-dihydro-1H-inden-5-yl]propanoate
PubChem CID134601334
Molecular FormulaC39H57N3O2
Molecular Weight599.90 g/mol
Exact Mass599.45
IUPAC Nameethyl 3-[3-amino-5-ethyl-4-(methylamino)phenyl]-3-[3-[2,2-dimethylpropyl-[(2Z,3Z)-2-pentan-2-ylidenehexa-3,5-dienyl]amino]-2,3-dihydro-1H-inden-5-yl]propanoate
SMILESC=C/C=C\C(CN(CC(C)(C)C)C1CCc2ccc(C(CC(=O)OCC)c3cc(N)c(NC)c(CC)c3)cc21)=C(/C)CCC
InChIInChI=1S/C39H57N3O2/c1-10-14-16-31(27(5)15-11-2)25-42(26-39(6,7)8)36-20-19-29-17-18-30(22-34(29)36)33(24-37(43)44-13-4)32-21-28(12-3)38(41-9)35(40)23-32/h10,14,16-18,21-23,33,36,41H,1,11-13,15,19-20,24-26,40H2,2-9H3/b16-14-,31-27-
InChIKeyJFFASMMBPDNKAM-UHZORDRQSA-N
XLogP9.15
TPSA67.59 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds15
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500599.90
LogP ≤ 59.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze ethyl 3-[3-amino-5-ethyl-4-(methylamino)phenyl]-3-[3-[2,2-dimethylpropyl-[(2Z,3Z)-2-pentan-2-ylidenehexa-3,5-dienyl]amino]-2,3-dihydro-1H-inden-5-yl]propanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-[3-amino-5-ethyl-4-(methylamino)phenyl]-3-[3-[2,2-dimethylpropyl-[(2Z,3Z)-2-pentan-2-ylidenehexa-3,5-dienyl]amino]-2,3-dihydro-1H-inden-5-yl]propanoate?
The IUPAC name of ethyl 3-[3-amino-5-ethyl-4-(methylamino)phenyl]-3-[3-[2,2-dimethylpropyl-[(2Z,3Z)-2-pentan-2-ylidenehexa-3,5-dienyl]amino]-2,3-dihydro-1H-inden-5-yl]propanoate (CID 134601334) is ethyl 3-[3-amino-5-ethyl-4-(methylamino)phenyl]-3-[3-[2,2-dimethylpropyl-[(2Z,3Z)-2-pentan-2-ylidenehexa-3,5-dienyl]amino]-2,3-dihydro-1H-inden-5-yl]propanoate.
What is the SMILES notation for ethyl 3-[3-amino-5-ethyl-4-(methylamino)phenyl]-3-[3-[2,2-dimethylpropyl-[(2Z,3Z)-2-pentan-2-ylidenehexa-3,5-dienyl]amino]-2,3-dihydro-1H-inden-5-yl]propanoate?
The canonical SMILES for ethyl 3-[3-amino-5-ethyl-4-(methylamino)phenyl]-3-[3-[2,2-dimethylpropyl-[(2Z,3Z)-2-pentan-2-ylidenehexa-3,5-dienyl]amino]-2,3-dihydro-1H-inden-5-yl]propanoate is C=C/C=C\C(CN(CC(C)(C)C)C1CCc2ccc(C(CC(=O)OCC)c3cc(N)c(NC)c(CC)c3)cc21)=C(/C)CCC.
What is the InChIKey of ethyl 3-[3-amino-5-ethyl-4-(methylamino)phenyl]-3-[3-[2,2-dimethylpropyl-[(2Z,3Z)-2-pentan-2-ylidenehexa-3,5-dienyl]amino]-2,3-dihydro-1H-inden-5-yl]propanoate?
The InChIKey is JFFASMMBPDNKAM-UHZORDRQSA-N. The full InChI is InChI=1S/C39H57N3O2/c1-10-14-16-31(27(5)15-11-2)25-42(26-39(6,7)8)36-20-19-29-17-18-30(22-34(29)36)33(24-37(43)44-13-4)32-21-28(12-3)38(41-9)35(40)23-32/h10,14,16-18,21-23,33,36,41H,1,11-13,15,19-20,24-26,40H2,2-9H3/b16-14-,31-27-.
What are the key properties of ethyl 3-[3-amino-5-ethyl-4-(methylamino)phenyl]-3-[3-[2,2-dimethylpropyl-[(2Z,3Z)-2-pentan-2-ylidenehexa-3,5-dienyl]amino]-2,3-dihydro-1H-inden-5-yl]propanoate?
ethyl 3-[3-amino-5-ethyl-4-(methylamino)phenyl]-3-[3-[2,2-dimethylpropyl-[(2Z,3Z)-2-pentan-2-ylidenehexa-3,5-dienyl]amino]-2,3-dihydro-1H-inden-5-yl]propanoate has a molecular weight of 599.90 g/mol, XLogP of 9.15, 15 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[3-amino-5-ethyl-4-(methylamino)phenyl]-3-[3-[2,2-dimethylpropyl-[(2Z,3Z)-2-pentan-2-ylidenehexa-3,5-dienyl]amino]-2,3-dihydro-1H-inden-5-yl]propanoate is sourced from PubChem (CID 134601334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).