propan-2-yl N-[3-[[2-(5-isocyano-1H-indol-3-yl)cyclopropyl]methyl-methylamino]propyl]carbamate

C21H28N4O2 — CID 23519015

IUPACpropan-2-yl N-[3-[[2-(5-isocyano-1H-indol-3-yl)cyclopropyl]methyl-methylamino]propyl]carbamate
SMILES[C-]#[N+]c1ccc2[nH]cc(C3CC3CN(C)CCCNC(=O)OC(C)C)c2c1
InChIInChI=1S/C21H28N4O2/c1-14(2)27-21(26)23-8-5-9-25(4)13-15-10-17(15)19-12-24-20-7-6-16(22-3)11-18(19)20/h6-7,11-12,14-15,17,24H,5,8-10,13H2,1-2,4H3,(H,23,26)
InChIKeyOWNNCNUUCUZXBY-UHFFFAOYSA-N
MW368.48 g/mol
LogP4.28
Rot. Bonds8

About propan-2-yl N-[3-[[2-(5-isocyano-1H-indol-3-yl)cyclopropyl]methyl-methylamino]propyl]carbamate

propan-2-yl N-[3-[[2-(5-isocyano-1H-indol-3-yl)cyclopropyl]methyl-methylamino]propyl]carbamate (PubChem CID 23519015) has the molecular formula C21H28N4O2 and a molecular weight of 368.48 g/mol. Its IUPAC name is propan-2-yl N-[3-[[2-(5-isocyano-1H-indol-3-yl)cyclopropyl]methyl-methylamino]propyl]carbamate.

Molecular Properties

Compound Namepropan-2-yl N-[3-[[2-(5-isocyano-1H-indol-3-yl)cyclopropyl]methyl-methylamino]propyl]carbamate
PubChem CID23519015
Molecular FormulaC21H28N4O2
Molecular Weight368.48 g/mol
Exact Mass368.22
IUPAC Namepropan-2-yl N-[3-[[2-(5-isocyano-1H-indol-3-yl)cyclopropyl]methyl-methylamino]propyl]carbamate
SMILES[C-]#[N+]c1ccc2[nH]cc(C3CC3CN(C)CCCNC(=O)OC(C)C)c2c1
InChIInChI=1S/C21H28N4O2/c1-14(2)27-21(26)23-8-5-9-25(4)13-15-10-17(15)19-12-24-20-7-6-16(22-3)11-18(19)20/h6-7,11-12,14-15,17,24H,5,8-10,13H2,1-2,4H3,(H,23,26)
InChIKeyOWNNCNUUCUZXBY-UHFFFAOYSA-N
XLogP4.28
TPSA61.72 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.48
LogP ≤ 54.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

ethyl N-[2-[[2-(5-isocyano-1H-indol-3-yl)cyclopropyl]methyl-methylamino]ethyl]carbamate;methane
CID 158058751
1-[2-(5-isocyano-1H-indol-3-yl)cyclopropyl]-N,N-dimethylmethanamine
CID 23518962
methyl N-[3-[ethyl-[[2-(5-fluoro-1H-indol-3-yl)cyclopropyl]methyl]amino]propyl]carbamate
CID 23519023
propyl N-[2-[[2-(5-cyano-1H-indol-3-yl)cyclopropyl]methyl-methylamino]ethyl]carbamate
CID 142174176
N,N-diethyl-3-[2-(5-isocyano-1H-indol-3-yl)cyclopropyl]propan-1-amine
CID 23519079
propyl N-[3-[[2-(5-cyano-1H-indol-3-yl)cyclopropyl]methyl-ethylamino]propyl]carbamate
CID 142174165
1-[(1S,2S)-2-(5-isocyano-1H-indol-3-yl)cyclopentyl]-N,N-dimethylmethanamine
CID 58697553
N-[[2-(5-isocyano-1H-indol-3-yl)cyclopropyl]methyl]-3-phenylpropan-1-amine
CID 23519053
5-isocyano-3-[2-(pyrrolidin-1-ylmethyl)cyclopropyl]-1H-indole
CID 23518993
ethyl N-[2-[ethyl-[[2-(5-fluoro-1H-indol-3-yl)cyclopropyl]methyl]amino]ethyl]carbamate;methane
CID 159108814
3-[2-(ethylamino)ethyl]-1-[[(1R,2R)-2-(5-fluoro-1H-indol-3-yl)cyclopropyl]methyl]-1-propylurea
CID 91432534
1-ethyl-3-[2-(ethylamino)propyl]-1-[[(1R,2R)-2-(5-fluoro-1H-indol-3-yl)cyclopropyl]methyl]urea
CID 90754823

Frequently Asked Questions

What is the IUPAC name of propan-2-yl N-[3-[[2-(5-isocyano-1H-indol-3-yl)cyclopropyl]methyl-methylamino]propyl]carbamate?
The IUPAC name of propan-2-yl N-[3-[[2-(5-isocyano-1H-indol-3-yl)cyclopropyl]methyl-methylamino]propyl]carbamate (CID 23519015) is propan-2-yl N-[3-[[2-(5-isocyano-1H-indol-3-yl)cyclopropyl]methyl-methylamino]propyl]carbamate.
What is the SMILES notation for propan-2-yl N-[3-[[2-(5-isocyano-1H-indol-3-yl)cyclopropyl]methyl-methylamino]propyl]carbamate?
The canonical SMILES for propan-2-yl N-[3-[[2-(5-isocyano-1H-indol-3-yl)cyclopropyl]methyl-methylamino]propyl]carbamate is [C-]#[N+]c1ccc2[nH]cc(C3CC3CN(C)CCCNC(=O)OC(C)C)c2c1.
What is the InChIKey of propan-2-yl N-[3-[[2-(5-isocyano-1H-indol-3-yl)cyclopropyl]methyl-methylamino]propyl]carbamate?
The InChIKey is OWNNCNUUCUZXBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N4O2/c1-14(2)27-21(26)23-8-5-9-25(4)13-15-10-17(15)19-12-24-20-7-6-16(22-3)11-18(19)20/h6-7,11-12,14-15,17,24H,5,8-10,13H2,1-2,4H3,(H,23,26).
What are the key properties of propan-2-yl N-[3-[[2-(5-isocyano-1H-indol-3-yl)cyclopropyl]methyl-methylamino]propyl]carbamate?
propan-2-yl N-[3-[[2-(5-isocyano-1H-indol-3-yl)cyclopropyl]methyl-methylamino]propyl]carbamate has a molecular weight of 368.48 g/mol, XLogP of 4.28, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl N-[3-[[2-(5-isocyano-1H-indol-3-yl)cyclopropyl]methyl-methylamino]propyl]carbamate is sourced from PubChem (CID 23519015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).