ethyl N-[2-[[2-(5-isocyano-1H-indol-3-yl)cyclopropyl]methyl-methylamino]ethyl]carbamate;methane

C20H28N4O2 — CID 158058751

IUPACethyl N-[2-[[2-(5-isocyano-1H-indol-3-yl)cyclopropyl]methyl-methylamino]ethyl]carbamate;methane
SMILESC.[C-]#[N+]c1ccc2[nH]cc(C3CC3CN(C)CCNC(=O)OCC)c2c1
InChIInChI=1S/C19H24N4O2.CH4/c1-4-25-19(24)21-7-8-23(3)12-13-9-15(13)17-11-22-18-6-5-14(20-2)10-16(17)18;/h5-6,10-11,13,15,22H,4,7-9,12H2,1,3H3,(H,21,24);1H4
InChIKeyFKJQOLQJRJNXKT-UHFFFAOYSA-N
MW356.47 g/mol
LogP4.14
Rot. Bonds7

About ethyl N-[2-[[2-(5-isocyano-1H-indol-3-yl)cyclopropyl]methyl-methylamino]ethyl]carbamate;methane

ethyl N-[2-[[2-(5-isocyano-1H-indol-3-yl)cyclopropyl]methyl-methylamino]ethyl]carbamate;methane (PubChem CID 158058751) has the molecular formula C20H28N4O2 and a molecular weight of 356.47 g/mol. Its IUPAC name is ethyl N-[2-[[2-(5-isocyano-1H-indol-3-yl)cyclopropyl]methyl-methylamino]ethyl]carbamate;methane.

Molecular Properties

Compound Nameethyl N-[2-[[2-(5-isocyano-1H-indol-3-yl)cyclopropyl]methyl-methylamino]ethyl]carbamate;methane
PubChem CID158058751
Molecular FormulaC20H28N4O2
Molecular Weight356.47 g/mol
Exact Mass356.22
IUPAC Nameethyl N-[2-[[2-(5-isocyano-1H-indol-3-yl)cyclopropyl]methyl-methylamino]ethyl]carbamate;methane
SMILESC.[C-]#[N+]c1ccc2[nH]cc(C3CC3CN(C)CCNC(=O)OCC)c2c1
InChIInChI=1S/C19H24N4O2.CH4/c1-4-25-19(24)21-7-8-23(3)12-13-9-15(13)17-11-22-18-6-5-14(20-2)10-16(17)18;/h5-6,10-11,13,15,22H,4,7-9,12H2,1,3H3,(H,21,24);1H4
InChIKeyFKJQOLQJRJNXKT-UHFFFAOYSA-N
XLogP4.14
TPSA61.72 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.47
LogP ≤ 54.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

Analyze ethyl N-[2-[[2-(5-isocyano-1H-indol-3-yl)cyclopropyl]methyl-methylamino]ethyl]carbamate;methane with MolForge

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Related Compounds

propan-2-yl N-[3-[[2-(5-isocyano-1H-indol-3-yl)cyclopropyl]methyl-methylamino]propyl]carbamate
CID 23519015
propyl N-[2-[[2-(5-cyano-1H-indol-3-yl)cyclopropyl]methyl-methylamino]ethyl]carbamate
CID 142174176
ethyl N-[2-[ethyl-[[2-(5-fluoro-1H-indol-3-yl)cyclopropyl]methyl]amino]ethyl]carbamate;methane
CID 159108814
1-[2-(5-isocyano-1H-indol-3-yl)cyclopropyl]-N,N-dimethylmethanamine
CID 23518962
N,N-diethyl-3-[2-(5-isocyano-1H-indol-3-yl)cyclopropyl]propan-1-amine
CID 23519079
N-ethyl-3-[2-(5-isocyano-1H-indol-3-yl)cyclopropyl]propan-1-amine
CID 23519072
propyl N-[3-[[2-(5-cyano-1H-indol-3-yl)cyclopropyl]methyl-ethylamino]propyl]carbamate
CID 142174165
methyl N-[3-[ethyl-[[2-(5-fluoro-1H-indol-3-yl)cyclopropyl]methyl]amino]propyl]carbamate
CID 23519023
1-[(1S,2S)-2-(5-isocyano-1H-indol-3-yl)cyclopentyl]-N,N-dimethylmethanamine
CID 58697553
5-isocyano-3-[2-(pyrrolidin-1-ylmethyl)cyclopropyl]-1H-indole
CID 23518993
N-[[2-(5-isocyano-1H-indol-3-yl)cyclopropyl]methyl]-2-(2-methoxyphenyl)ethanamine
CID 23519043
3-[2-(ethylamino)ethyl]-1-[[(1R,2R)-2-(5-fluoro-1H-indol-3-yl)cyclopropyl]methyl]-1-propylurea
CID 91432534

Frequently Asked Questions

What is the IUPAC name of ethyl N-[2-[[2-(5-isocyano-1H-indol-3-yl)cyclopropyl]methyl-methylamino]ethyl]carbamate;methane?
The IUPAC name of ethyl N-[2-[[2-(5-isocyano-1H-indol-3-yl)cyclopropyl]methyl-methylamino]ethyl]carbamate;methane (CID 158058751) is ethyl N-[2-[[2-(5-isocyano-1H-indol-3-yl)cyclopropyl]methyl-methylamino]ethyl]carbamate;methane.
What is the SMILES notation for ethyl N-[2-[[2-(5-isocyano-1H-indol-3-yl)cyclopropyl]methyl-methylamino]ethyl]carbamate;methane?
The canonical SMILES for ethyl N-[2-[[2-(5-isocyano-1H-indol-3-yl)cyclopropyl]methyl-methylamino]ethyl]carbamate;methane is C.[C-]#[N+]c1ccc2[nH]cc(C3CC3CN(C)CCNC(=O)OCC)c2c1.
What is the InChIKey of ethyl N-[2-[[2-(5-isocyano-1H-indol-3-yl)cyclopropyl]methyl-methylamino]ethyl]carbamate;methane?
The InChIKey is FKJQOLQJRJNXKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24N4O2.CH4/c1-4-25-19(24)21-7-8-23(3)12-13-9-15(13)17-11-22-18-6-5-14(20-2)10-16(17)18;/h5-6,10-11,13,15,22H,4,7-9,12H2,1,3H3,(H,21,24);1H4.
What are the key properties of ethyl N-[2-[[2-(5-isocyano-1H-indol-3-yl)cyclopropyl]methyl-methylamino]ethyl]carbamate;methane?
ethyl N-[2-[[2-(5-isocyano-1H-indol-3-yl)cyclopropyl]methyl-methylamino]ethyl]carbamate;methane has a molecular weight of 356.47 g/mol, XLogP of 4.14, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl N-[2-[[2-(5-isocyano-1H-indol-3-yl)cyclopropyl]methyl-methylamino]ethyl]carbamate;methane is sourced from PubChem (CID 158058751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).