ethyl N-[4-[3-(2-cyanoethyl)-6-methoxy-1H-indol-2-yl]phenyl]carbamate

C21H21N3O3 — CID 91482312

IUPACethyl N-[4-[3-(2-cyanoethyl)-6-methoxy-1H-indol-2-yl]phenyl]carbamate
SMILESCCOC(=O)Nc1ccc(-c2[nH]c3cc(OC)ccc3c2CCC#N)cc1
InChIInChI=1S/C21H21N3O3/c1-3-27-21(25)23-15-8-6-14(7-9-15)20-18(5-4-12-22)17-11-10-16(26-2)13-19(17)24-20/h6-11,13,24H,3-5H2,1-2H3,(H,23,25)
InChIKeyQJUBLKOVGQGXLV-UHFFFAOYSA-N
MW363.42 g/mol
LogP4.87
Rot. Bonds6

About ethyl N-[4-[3-(2-cyanoethyl)-6-methoxy-1H-indol-2-yl]phenyl]carbamate

ethyl N-[4-[3-(2-cyanoethyl)-6-methoxy-1H-indol-2-yl]phenyl]carbamate (PubChem CID 91482312) has the molecular formula C21H21N3O3 and a molecular weight of 363.42 g/mol. Its IUPAC name is ethyl N-[4-[3-(2-cyanoethyl)-6-methoxy-1H-indol-2-yl]phenyl]carbamate.

Molecular Properties

Compound Nameethyl N-[4-[3-(2-cyanoethyl)-6-methoxy-1H-indol-2-yl]phenyl]carbamate
PubChem CID91482312
Molecular FormulaC21H21N3O3
Molecular Weight363.42 g/mol
Exact Mass363.16
IUPAC Nameethyl N-[4-[3-(2-cyanoethyl)-6-methoxy-1H-indol-2-yl]phenyl]carbamate
SMILESCCOC(=O)Nc1ccc(-c2[nH]c3cc(OC)ccc3c2CCC#N)cc1
InChIInChI=1S/C21H21N3O3/c1-3-27-21(25)23-15-8-6-14(7-9-15)20-18(5-4-12-22)17-11-10-16(26-2)13-19(17)24-20/h6-11,13,24H,3-5H2,1-2H3,(H,23,25)
InChIKeyQJUBLKOVGQGXLV-UHFFFAOYSA-N
XLogP4.87
TPSA87.14 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.42
LogP ≤ 54.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of ethyl N-[4-[3-(2-cyanoethyl)-6-methoxy-1H-indol-2-yl]phenyl]carbamate?
The IUPAC name of ethyl N-[4-[3-(2-cyanoethyl)-6-methoxy-1H-indol-2-yl]phenyl]carbamate (CID 91482312) is ethyl N-[4-[3-(2-cyanoethyl)-6-methoxy-1H-indol-2-yl]phenyl]carbamate.
What is the SMILES notation for ethyl N-[4-[3-(2-cyanoethyl)-6-methoxy-1H-indol-2-yl]phenyl]carbamate?
The canonical SMILES for ethyl N-[4-[3-(2-cyanoethyl)-6-methoxy-1H-indol-2-yl]phenyl]carbamate is CCOC(=O)Nc1ccc(-c2[nH]c3cc(OC)ccc3c2CCC#N)cc1.
What is the InChIKey of ethyl N-[4-[3-(2-cyanoethyl)-6-methoxy-1H-indol-2-yl]phenyl]carbamate?
The InChIKey is QJUBLKOVGQGXLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N3O3/c1-3-27-21(25)23-15-8-6-14(7-9-15)20-18(5-4-12-22)17-11-10-16(26-2)13-19(17)24-20/h6-11,13,24H,3-5H2,1-2H3,(H,23,25).
What are the key properties of ethyl N-[4-[3-(2-cyanoethyl)-6-methoxy-1H-indol-2-yl]phenyl]carbamate?
ethyl N-[4-[3-(2-cyanoethyl)-6-methoxy-1H-indol-2-yl]phenyl]carbamate has a molecular weight of 363.42 g/mol, XLogP of 4.87, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl N-[4-[3-(2-cyanoethyl)-6-methoxy-1H-indol-2-yl]phenyl]carbamate is sourced from PubChem (CID 91482312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).