[3-ethenyl-2-[(Z)-prop-1-enyl]-1H-inden-1-yl]methyl N-(3-oxopropyl)carbamate;4-ethyl-2-(methylamino)phenol;formic acid

C29H36N2O6 — CID 155721388

IUPAC[3-ethenyl-2-[(Z)-prop-1-enyl]-1H-inden-1-yl]methyl N-(3-oxopropyl)carbamate;4-ethyl-2-(methylamino)phenol;formic acid
SMILESC=CC1=C(/C=C\C)C(COC(=O)NCCC=O)c2ccccc21.CCc1ccc(O)c(NC)c1.O=CO
InChIInChI=1S/C19H21NO3.C9H13NO.CH2O2/c1-3-8-15-14(4-2)16-9-5-6-10-17(16)18(15)13-23-19(22)20-11-7-12-21;1-3-7-4-5-9(11)8(6-7)10-2;2-1-3/h3-6,8-10,12,18H,2,7,11,13H2,1H3,(H,20,22);4-6,10-11H,3H2,1-2H3;1H,(H,2,3)/b8-3-;;
InChIKeyNYPWMBLBQLPXBI-AFLHAROQSA-N
MW508.62 g/mol
LogP5.31
Rot. Bonds9

About [3-ethenyl-2-[(Z)-prop-1-enyl]-1H-inden-1-yl]methyl N-(3-oxopropyl)carbamate;4-ethyl-2-(methylamino)phenol;formic acid

[3-ethenyl-2-[(Z)-prop-1-enyl]-1H-inden-1-yl]methyl N-(3-oxopropyl)carbamate;4-ethyl-2-(methylamino)phenol;formic acid (PubChem CID 155721388) has the molecular formula C29H36N2O6 and a molecular weight of 508.62 g/mol. Its IUPAC name is [3-ethenyl-2-[(Z)-prop-1-enyl]-1H-inden-1-yl]methyl N-(3-oxopropyl)carbamate;4-ethyl-2-(methylamino)phenol;formic acid.

Molecular Properties

Compound Name[3-ethenyl-2-[(Z)-prop-1-enyl]-1H-inden-1-yl]methyl N-(3-oxopropyl)carbamate;4-ethyl-2-(methylamino)phenol;formic acid
PubChem CID155721388
Molecular FormulaC29H36N2O6
Molecular Weight508.62 g/mol
Exact Mass508.26
IUPAC Name[3-ethenyl-2-[(Z)-prop-1-enyl]-1H-inden-1-yl]methyl N-(3-oxopropyl)carbamate;4-ethyl-2-(methylamino)phenol;formic acid
SMILESC=CC1=C(/C=C\C)C(COC(=O)NCCC=O)c2ccccc21.CCc1ccc(O)c(NC)c1.O=CO
InChIInChI=1S/C19H21NO3.C9H13NO.CH2O2/c1-3-8-15-14(4-2)16-9-5-6-10-17(16)18(15)13-23-19(22)20-11-7-12-21;1-3-7-4-5-9(11)8(6-7)10-2;2-1-3/h3-6,8-10,12,18H,2,7,11,13H2,1H3,(H,20,22);4-6,10-11H,3H2,1-2H3;1H,(H,2,3)/b8-3-;;
InChIKeyNYPWMBLBQLPXBI-AFLHAROQSA-N
XLogP5.31
TPSA124.96 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500508.62
LogP ≤ 55.31
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[3-ethenyl-2-[(Z)-prop-1-enyl]-1H-inden-1-yl]methoxymethanol
CID 143114864
[3-ethenyl-2-[(Z)-prop-1-enyl]-1H-inden-1-yl]methyl 2-formylpiperidine-1-carboxylate
CID 145047292
methyl 5-[4-(9H-fluoren-9-ylmethoxycarbonylamino)but-1-enyl]-2-hydroxybenzoate
CID 170492824
[3-ethenyl-2-[(Z)-prop-1-enyl]-1H-inden-1-yl]methyl 2-methylpropanoate;1-methoxy-4-(2-methylpropyl)benzene
CID 176666843
9H-fluoren-9-ylmethyl N-[4-(5-fluoro-2-hydroxyphenyl)but-3-enyl]carbamate
CID 170491827
9H-fluoren-9-ylmethyl N-[2-[2-[2-[2-[2-[2-(3-oxopropoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]carbamate
CID 135271738
9H-fluoren-9-ylmethyl N-[4-(4-hydroxy-3,5-dimethylphenyl)but-3-enyl]carbamate
CID 170492162
[3-ethenyl-2-[(Z)-prop-1-enyl]-1H-inden-1-yl]methyl N-[2-(1-benzofuran-6-yl)ethyl]-N-methylcarbamate
CID 168924080
9H-fluoren-9-ylmethyl N-[2-[2-(9H-fluoren-9-ylmethoxycarbonylamino)ethylamino]ethyl]carbamate
CID 167387335
9H-fluoren-9-ylmethyl N-[4-(3-cyano-4-hydroxyphenyl)but-3-enyl]carbamate
CID 170492335
9H-fluoren-9-ylmethyl N-[4-(4-amino-3,5-dichlorophenyl)but-3-enyl]carbamate
CID 170492308
9H-fluoren-9-ylmethyl N-[4-[4-(methylamino)-3-nitrophenyl]but-3-enyl]carbamate
CID 170492863

Frequently Asked Questions

What is the IUPAC name of [3-ethenyl-2-[(Z)-prop-1-enyl]-1H-inden-1-yl]methyl N-(3-oxopropyl)carbamate;4-ethyl-2-(methylamino)phenol;formic acid?
The IUPAC name of [3-ethenyl-2-[(Z)-prop-1-enyl]-1H-inden-1-yl]methyl N-(3-oxopropyl)carbamate;4-ethyl-2-(methylamino)phenol;formic acid (CID 155721388) is [3-ethenyl-2-[(Z)-prop-1-enyl]-1H-inden-1-yl]methyl N-(3-oxopropyl)carbamate;4-ethyl-2-(methylamino)phenol;formic acid.
What is the SMILES notation for [3-ethenyl-2-[(Z)-prop-1-enyl]-1H-inden-1-yl]methyl N-(3-oxopropyl)carbamate;4-ethyl-2-(methylamino)phenol;formic acid?
The canonical SMILES for [3-ethenyl-2-[(Z)-prop-1-enyl]-1H-inden-1-yl]methyl N-(3-oxopropyl)carbamate;4-ethyl-2-(methylamino)phenol;formic acid is C=CC1=C(/C=C\C)C(COC(=O)NCCC=O)c2ccccc21.CCc1ccc(O)c(NC)c1.O=CO.
What is the InChIKey of [3-ethenyl-2-[(Z)-prop-1-enyl]-1H-inden-1-yl]methyl N-(3-oxopropyl)carbamate;4-ethyl-2-(methylamino)phenol;formic acid?
The InChIKey is NYPWMBLBQLPXBI-AFLHAROQSA-N. The full InChI is InChI=1S/C19H21NO3.C9H13NO.CH2O2/c1-3-8-15-14(4-2)16-9-5-6-10-17(16)18(15)13-23-19(22)20-11-7-12-21;1-3-7-4-5-9(11)8(6-7)10-2;2-1-3/h3-6,8-10,12,18H,2,7,11,13H2,1H3,(H,20,22);4-6,10-11H,3H2,1-2H3;1H,(H,2,3)/b8-3-;;.
What are the key properties of [3-ethenyl-2-[(Z)-prop-1-enyl]-1H-inden-1-yl]methyl N-(3-oxopropyl)carbamate;4-ethyl-2-(methylamino)phenol;formic acid?
[3-ethenyl-2-[(Z)-prop-1-enyl]-1H-inden-1-yl]methyl N-(3-oxopropyl)carbamate;4-ethyl-2-(methylamino)phenol;formic acid has a molecular weight of 508.62 g/mol, XLogP of 5.31, 9 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-ethenyl-2-[(Z)-prop-1-enyl]-1H-inden-1-yl]methyl N-(3-oxopropyl)carbamate;4-ethyl-2-(methylamino)phenol;formic acid is sourced from PubChem (CID 155721388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).