[3-ethenyl-2-[(Z)-prop-1-enyl]-1H-inden-1-yl]methyl N-[2-(1-benzofuran-6-yl)ethyl]-N-methylcarbamate

C27H27NO3 — CID 168924080

IUPAC[3-ethenyl-2-[(Z)-prop-1-enyl]-1H-inden-1-yl]methyl N-[2-(1-benzofuran-6-yl)ethyl]-N-methylcarbamate
SMILESC=CC1=C(/C=C\C)C(COC(=O)N(C)CCc2ccc3ccoc3c2)c2ccccc21
InChIInChI=1S/C27H27NO3/c1-4-8-22-21(5-2)23-9-6-7-10-24(23)25(22)18-31-27(29)28(3)15-13-19-11-12-20-14-16-30-26(20)17-19/h4-12,14,16-17,25H,2,13,15,18H2,1,3H3/b8-4-
InChIKeyXEDHJAGKNQLFDV-YWEYNIOJSA-N
MW413.52 g/mol
LogP6.36
Rot. Bonds7

About [3-ethenyl-2-[(Z)-prop-1-enyl]-1H-inden-1-yl]methyl N-[2-(1-benzofuran-6-yl)ethyl]-N-methylcarbamate

[3-ethenyl-2-[(Z)-prop-1-enyl]-1H-inden-1-yl]methyl N-[2-(1-benzofuran-6-yl)ethyl]-N-methylcarbamate (PubChem CID 168924080) has the molecular formula C27H27NO3 and a molecular weight of 413.52 g/mol. Its IUPAC name is [3-ethenyl-2-[(Z)-prop-1-enyl]-1H-inden-1-yl]methyl N-[2-(1-benzofuran-6-yl)ethyl]-N-methylcarbamate.

Molecular Properties

Compound Name[3-ethenyl-2-[(Z)-prop-1-enyl]-1H-inden-1-yl]methyl N-[2-(1-benzofuran-6-yl)ethyl]-N-methylcarbamate
PubChem CID168924080
Molecular FormulaC27H27NO3
Molecular Weight413.52 g/mol
Exact Mass413.20
IUPAC Name[3-ethenyl-2-[(Z)-prop-1-enyl]-1H-inden-1-yl]methyl N-[2-(1-benzofuran-6-yl)ethyl]-N-methylcarbamate
SMILESC=CC1=C(/C=C\C)C(COC(=O)N(C)CCc2ccc3ccoc3c2)c2ccccc21
InChIInChI=1S/C27H27NO3/c1-4-8-22-21(5-2)23-9-6-7-10-24(23)25(22)18-31-27(29)28(3)15-13-19-11-12-20-14-16-30-26(20)17-19/h4-12,14,16-17,25H,2,13,15,18H2,1,3H3/b8-4-
InChIKeyXEDHJAGKNQLFDV-YWEYNIOJSA-N
XLogP6.36
TPSA42.68 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500413.52
LogP ≤ 56.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

9H-fluoren-9-ylmethyl N-[1-(1-benzofuran-6-yl)propan-2-yl]-N-methylcarbamate
CID 166892722
[3-ethenyl-2-[(Z)-prop-1-enyl]-1H-inden-1-yl]methyl 2-methylpropanoate;1-methoxy-4-(2-methylpropyl)benzene
CID 176666843
[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
prop-2-enyl 2-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]acetate
CID 164550281
[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
2-[9H-fluoren-9-ylmethoxycarbonyl(2-naphthalen-2-ylethyl)amino]acetic acid
CID 172529758
2-(1-benzofuran-6-yl)ethyl carbamate
CID 151771491
(2R)-2-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]-3-naphthalen-2-ylpropanoic acid
CID 54171762
(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-[methyl(prop-2-enoxycarbonyl)amino]butanoic acid
CID 156621225
9H-fluoren-9-ylmethyl N-amino-N-methylcarbamate
CID 10563828
2-[2-(3,4-difluorophenyl)ethyl-(9H-fluoren-9-ylmethoxycarbonyl)amino]acetic acid
CID 177277839

Frequently Asked Questions

What is the IUPAC name of [3-ethenyl-2-[(Z)-prop-1-enyl]-1H-inden-1-yl]methyl N-[2-(1-benzofuran-6-yl)ethyl]-N-methylcarbamate?
The IUPAC name of [3-ethenyl-2-[(Z)-prop-1-enyl]-1H-inden-1-yl]methyl N-[2-(1-benzofuran-6-yl)ethyl]-N-methylcarbamate (CID 168924080) is [3-ethenyl-2-[(Z)-prop-1-enyl]-1H-inden-1-yl]methyl N-[2-(1-benzofuran-6-yl)ethyl]-N-methylcarbamate.
What is the SMILES notation for [3-ethenyl-2-[(Z)-prop-1-enyl]-1H-inden-1-yl]methyl N-[2-(1-benzofuran-6-yl)ethyl]-N-methylcarbamate?
The canonical SMILES for [3-ethenyl-2-[(Z)-prop-1-enyl]-1H-inden-1-yl]methyl N-[2-(1-benzofuran-6-yl)ethyl]-N-methylcarbamate is C=CC1=C(/C=C\C)C(COC(=O)N(C)CCc2ccc3ccoc3c2)c2ccccc21.
What is the InChIKey of [3-ethenyl-2-[(Z)-prop-1-enyl]-1H-inden-1-yl]methyl N-[2-(1-benzofuran-6-yl)ethyl]-N-methylcarbamate?
The InChIKey is XEDHJAGKNQLFDV-YWEYNIOJSA-N. The full InChI is InChI=1S/C27H27NO3/c1-4-8-22-21(5-2)23-9-6-7-10-24(23)25(22)18-31-27(29)28(3)15-13-19-11-12-20-14-16-30-26(20)17-19/h4-12,14,16-17,25H,2,13,15,18H2,1,3H3/b8-4-.
What are the key properties of [3-ethenyl-2-[(Z)-prop-1-enyl]-1H-inden-1-yl]methyl N-[2-(1-benzofuran-6-yl)ethyl]-N-methylcarbamate?
[3-ethenyl-2-[(Z)-prop-1-enyl]-1H-inden-1-yl]methyl N-[2-(1-benzofuran-6-yl)ethyl]-N-methylcarbamate has a molecular weight of 413.52 g/mol, XLogP of 6.36, 7 rotatable bonds, 0 hydrogen bond donors, and 3 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-[2-(1-benzofuran-6-yl)ethyl]-N-methylcarbamate is sourced from PubChem (CID 168924080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).