N-[2-[[3-(2-cyanophenoxy)-2-hydroxypropyl]amino]ethyl]-1H-indole-2-carboxamide

C21H22N4O3 — CID 13064081

IUPACN-[2-[[3-(2-cyanophenoxy)-2-hydroxypropyl]amino]ethyl]-1H-indole-2-carboxamide
SMILESN#Cc1ccccc1OCC(O)CNCCNC(=O)c1cc2ccccc2[nH]1
InChIInChI=1S/C21H22N4O3/c22-12-16-6-2-4-8-20(16)28-14-17(26)13-23-9-10-24-21(27)19-11-15-5-1-3-7-18(15)25-19/h1-8,11,17,23,25-26H,9-10,13-14H2,(H,24,27)
InChIKeyWCAURHOHAXZTAT-UHFFFAOYSA-N
MW378.43 g/mol
LogP1.80
Rot. Bonds9

About N-[2-[[3-(2-cyanophenoxy)-2-hydroxypropyl]amino]ethyl]-1H-indole-2-carboxamide

N-[2-[[3-(2-cyanophenoxy)-2-hydroxypropyl]amino]ethyl]-1H-indole-2-carboxamide (PubChem CID 13064081) has the molecular formula C21H22N4O3 and a molecular weight of 378.43 g/mol. Its IUPAC name is N-[2-[[3-(2-cyanophenoxy)-2-hydroxypropyl]amino]ethyl]-1H-indole-2-carboxamide.

Molecular Properties

Compound NameN-[2-[[3-(2-cyanophenoxy)-2-hydroxypropyl]amino]ethyl]-1H-indole-2-carboxamide
PubChem CID13064081
Molecular FormulaC21H22N4O3
Molecular Weight378.43 g/mol
Exact Mass378.17
IUPAC NameN-[2-[[3-(2-cyanophenoxy)-2-hydroxypropyl]amino]ethyl]-1H-indole-2-carboxamide
SMILESN#Cc1ccccc1OCC(O)CNCCNC(=O)c1cc2ccccc2[nH]1
InChIInChI=1S/C21H22N4O3/c22-12-16-6-2-4-8-20(16)28-14-17(26)13-23-9-10-24-21(27)19-11-15-5-1-3-7-18(15)25-19/h1-8,11,17,23,25-26H,9-10,13-14H2,(H,24,27)
InChIKeyWCAURHOHAXZTAT-UHFFFAOYSA-N
XLogP1.80
TPSA110.17 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.43
LogP ≤ 51.80
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[2-[[3-(2-cyanophenoxy)-2-hydroxypropyl]amino]ethyl]-1H-indole-2-carboxamide?
The IUPAC name of N-[2-[[3-(2-cyanophenoxy)-2-hydroxypropyl]amino]ethyl]-1H-indole-2-carboxamide (CID 13064081) is N-[2-[[3-(2-cyanophenoxy)-2-hydroxypropyl]amino]ethyl]-1H-indole-2-carboxamide.
What is the SMILES notation for N-[2-[[3-(2-cyanophenoxy)-2-hydroxypropyl]amino]ethyl]-1H-indole-2-carboxamide?
The canonical SMILES for N-[2-[[3-(2-cyanophenoxy)-2-hydroxypropyl]amino]ethyl]-1H-indole-2-carboxamide is N#Cc1ccccc1OCC(O)CNCCNC(=O)c1cc2ccccc2[nH]1.
What is the InChIKey of N-[2-[[3-(2-cyanophenoxy)-2-hydroxypropyl]amino]ethyl]-1H-indole-2-carboxamide?
The InChIKey is WCAURHOHAXZTAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N4O3/c22-12-16-6-2-4-8-20(16)28-14-17(26)13-23-9-10-24-21(27)19-11-15-5-1-3-7-18(15)25-19/h1-8,11,17,23,25-26H,9-10,13-14H2,(H,24,27).
What are the key properties of N-[2-[[3-(2-cyanophenoxy)-2-hydroxypropyl]amino]ethyl]-1H-indole-2-carboxamide?
N-[2-[[3-(2-cyanophenoxy)-2-hydroxypropyl]amino]ethyl]-1H-indole-2-carboxamide has a molecular weight of 378.43 g/mol, XLogP of 1.80, 9 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[3-(2-cyanophenoxy)-2-hydroxypropyl]amino]ethyl]-1H-indole-2-carboxamide is sourced from PubChem (CID 13064081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).