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'}

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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).