benzyl N-[(E)-[3-[2-(dimethylamino)ethyl]-1H-indol-5-yl]methylideneamino]carbamate

C21H24N4O2 — CID 58882809

IUPACbenzyl N-[(E)-[3-[2-(dimethylamino)ethyl]-1H-indol-5-yl]methylideneamino]carbamate
SMILESCN(C)CCc1c[nH]c2ccc(/C=N/NC(=O)OCc3ccccc3)cc12
InChIInChI=1S/C21H24N4O2/c1-25(2)11-10-18-14-22-20-9-8-17(12-19(18)20)13-23-24-21(26)27-15-16-6-4-3-5-7-16/h3-9,12-14,22H,10-11,15H2,1-2H3,(H,24,26)/b23-13+
InChIKeyPIMXYWYSCIBOIS-YDZHTSKRSA-N
MW364.45 g/mol
LogP3.53
Rot. Bonds7

About benzyl N-[(E)-[3-[2-(dimethylamino)ethyl]-1H-indol-5-yl]methylideneamino]carbamate

benzyl N-[(E)-[3-[2-(dimethylamino)ethyl]-1H-indol-5-yl]methylideneamino]carbamate (PubChem CID 58882809) has the molecular formula C21H24N4O2 and a molecular weight of 364.45 g/mol. Its IUPAC name is benzyl N-[(E)-[3-[2-(dimethylamino)ethyl]-1H-indol-5-yl]methylideneamino]carbamate.

Molecular Properties

Compound Namebenzyl N-[(E)-[3-[2-(dimethylamino)ethyl]-1H-indol-5-yl]methylideneamino]carbamate
PubChem CID58882809
Molecular FormulaC21H24N4O2
Molecular Weight364.45 g/mol
Exact Mass364.19
IUPAC Namebenzyl N-[(E)-[3-[2-(dimethylamino)ethyl]-1H-indol-5-yl]methylideneamino]carbamate
SMILESCN(C)CCc1c[nH]c2ccc(/C=N/NC(=O)OCc3ccccc3)cc12
InChIInChI=1S/C21H24N4O2/c1-25(2)11-10-18-14-22-20-9-8-17(12-19(18)20)13-23-24-21(26)27-15-16-6-4-3-5-7-16/h3-9,12-14,22H,10-11,15H2,1-2H3,(H,24,26)/b23-13+
InChIKeyPIMXYWYSCIBOIS-YDZHTSKRSA-N
XLogP3.53
TPSA69.72 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.45
LogP ≤ 53.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of benzyl N-[(E)-[3-[2-(dimethylamino)ethyl]-1H-indol-5-yl]methylideneamino]carbamate?
The IUPAC name of benzyl N-[(E)-[3-[2-(dimethylamino)ethyl]-1H-indol-5-yl]methylideneamino]carbamate (CID 58882809) is benzyl N-[(E)-[3-[2-(dimethylamino)ethyl]-1H-indol-5-yl]methylideneamino]carbamate.
What is the SMILES notation for benzyl N-[(E)-[3-[2-(dimethylamino)ethyl]-1H-indol-5-yl]methylideneamino]carbamate?
The canonical SMILES for benzyl N-[(E)-[3-[2-(dimethylamino)ethyl]-1H-indol-5-yl]methylideneamino]carbamate is CN(C)CCc1c[nH]c2ccc(/C=N/NC(=O)OCc3ccccc3)cc12.
What is the InChIKey of benzyl N-[(E)-[3-[2-(dimethylamino)ethyl]-1H-indol-5-yl]methylideneamino]carbamate?
The InChIKey is PIMXYWYSCIBOIS-YDZHTSKRSA-N. The full InChI is InChI=1S/C21H24N4O2/c1-25(2)11-10-18-14-22-20-9-8-17(12-19(18)20)13-23-24-21(26)27-15-16-6-4-3-5-7-16/h3-9,12-14,22H,10-11,15H2,1-2H3,(H,24,26)/b23-13+.
What are the key properties of benzyl N-[(E)-[3-[2-(dimethylamino)ethyl]-1H-indol-5-yl]methylideneamino]carbamate?
benzyl N-[(E)-[3-[2-(dimethylamino)ethyl]-1H-indol-5-yl]methylideneamino]carbamate has a molecular weight of 364.45 g/mol, XLogP of 3.53, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[(E)-[3-[2-(dimethylamino)ethyl]-1H-indol-5-yl]methylideneamino]carbamate is sourced from PubChem (CID 58882809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).