N-[[2-(5-isocyano-1H-indol-3-yl)cyclopropyl]methyl]-3-phenylpropan-1-amine

C22H23N3 — CID 23519053

IUPACN-[[2-(5-isocyano-1H-indol-3-yl)cyclopropyl]methyl]-3-phenylpropan-1-amine
SMILES[C-]#[N+]c1ccc2[nH]cc(C3CC3CNCCCc3ccccc3)c2c1
InChIInChI=1S/C22H23N3/c1-23-18-9-10-22-20(13-18)21(15-25-22)19-12-17(19)14-24-11-5-8-16-6-3-2-4-7-16/h2-4,6-7,9-10,13,15,17,19,24-25H,5,8,11-12,14H2
InChIKeyZWAKTXIZWZBSNB-UHFFFAOYSA-N
MW329.45 g/mol
LogP5.04
Rot. Bonds7

About N-[[2-(5-isocyano-1H-indol-3-yl)cyclopropyl]methyl]-3-phenylpropan-1-amine

N-[[2-(5-isocyano-1H-indol-3-yl)cyclopropyl]methyl]-3-phenylpropan-1-amine (PubChem CID 23519053) has the molecular formula C22H23N3 and a molecular weight of 329.45 g/mol. Its IUPAC name is N-[[2-(5-isocyano-1H-indol-3-yl)cyclopropyl]methyl]-3-phenylpropan-1-amine.

Molecular Properties

Compound NameN-[[2-(5-isocyano-1H-indol-3-yl)cyclopropyl]methyl]-3-phenylpropan-1-amine
PubChem CID23519053
Molecular FormulaC22H23N3
Molecular Weight329.45 g/mol
Exact Mass329.19
IUPAC NameN-[[2-(5-isocyano-1H-indol-3-yl)cyclopropyl]methyl]-3-phenylpropan-1-amine
SMILES[C-]#[N+]c1ccc2[nH]cc(C3CC3CNCCCc3ccccc3)c2c1
InChIInChI=1S/C22H23N3/c1-23-18-9-10-22-20(13-18)21(15-25-22)19-12-17(19)14-24-11-5-8-16-6-3-2-4-7-16/h2-4,6-7,9-10,13,15,17,19,24-25H,5,8,11-12,14H2
InChIKeyZWAKTXIZWZBSNB-UHFFFAOYSA-N
XLogP5.04
TPSA32.18 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500329.45
LogP ≤ 55.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze N-[[2-(5-isocyano-1H-indol-3-yl)cyclopropyl]methyl]-3-phenylpropan-1-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[[2-(5-isocyano-1H-indol-3-yl)cyclopropyl]methyl]-2-(2-methoxyphenyl)ethanamine
CID 23519043
1-[2-(5-isocyano-1H-indol-3-yl)cyclopropyl]-N,N-dimethylmethanamine
CID 23518962
5-isocyano-3-[2-(pyrrolidin-1-ylmethyl)cyclopropyl]-1H-indole
CID 23518993
N-[[2-(5-fluoro-1H-indol-3-yl)cyclopropyl]methyl]-2-(4-methoxyphenyl)ethanamine
CID 23519034
N-methyl-1-[(2S)-2-[5-(trifluoromethyl)-1H-indol-3-yl]cyclopropyl]methanamine
CID 142174206
N-[(2-methyloxolan-3-yl)methyl]-3-phenylpropan-1-amine
CID 114104999
N-[(2-methylcyclohexyl)methyl]-3-phenylpropan-1-amine
CID 63454499
N-[[(1R,2R)-2-phenylcyclopropyl]methyl]pentan-1-amine
CID 124705421
1-(3-phenylpropyl)-3-[3-(1-propylpiperidin-4-yl)-1H-indol-5-yl]urea
CID 57267477
3-phenyl-N-(2-phenylethyl)propan-1-amine;hydrochloride
CID 54603294
1-[3-(1,2,3,4,6,7,8,9,10,10a-decahydropyrido[1,2-a]azepin-8-yl)-1H-indol-5-yl]-3-(3-phenylpropyl)urea
CID 67676187
3-phenyl-N-[[(2R)-1,2,3,4-tetrahydroquinolin-2-yl]methyl]propan-1-amine
CID 125489057

Frequently Asked Questions

What is the IUPAC name of N-[[2-(5-isocyano-1H-indol-3-yl)cyclopropyl]methyl]-3-phenylpropan-1-amine?
The IUPAC name of N-[[2-(5-isocyano-1H-indol-3-yl)cyclopropyl]methyl]-3-phenylpropan-1-amine (CID 23519053) is N-[[2-(5-isocyano-1H-indol-3-yl)cyclopropyl]methyl]-3-phenylpropan-1-amine.
What is the SMILES notation for N-[[2-(5-isocyano-1H-indol-3-yl)cyclopropyl]methyl]-3-phenylpropan-1-amine?
The canonical SMILES for N-[[2-(5-isocyano-1H-indol-3-yl)cyclopropyl]methyl]-3-phenylpropan-1-amine is [C-]#[N+]c1ccc2[nH]cc(C3CC3CNCCCc3ccccc3)c2c1.
What is the InChIKey of N-[[2-(5-isocyano-1H-indol-3-yl)cyclopropyl]methyl]-3-phenylpropan-1-amine?
The InChIKey is ZWAKTXIZWZBSNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N3/c1-23-18-9-10-22-20(13-18)21(15-25-22)19-12-17(19)14-24-11-5-8-16-6-3-2-4-7-16/h2-4,6-7,9-10,13,15,17,19,24-25H,5,8,11-12,14H2.
What are the key properties of N-[[2-(5-isocyano-1H-indol-3-yl)cyclopropyl]methyl]-3-phenylpropan-1-amine?
N-[[2-(5-isocyano-1H-indol-3-yl)cyclopropyl]methyl]-3-phenylpropan-1-amine has a molecular weight of 329.45 g/mol, XLogP of 5.04, 7 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-(5-isocyano-1H-indol-3-yl)cyclopropyl]methyl]-3-phenylpropan-1-amine is sourced from PubChem (CID 23519053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).