ethyl N-[3-(3-cyano-1-ethyl-6-methylindol-2-yl)phenyl]carbamate

C21H21N3O2 — CID 58039098

IUPACethyl N-[3-(3-cyano-1-ethyl-6-methylindol-2-yl)phenyl]carbamate
SMILESCCOC(=O)Nc1cccc(-c2c(C#N)c3ccc(C)cc3n2CC)c1
InChIInChI=1S/C21H21N3O2/c1-4-24-19-11-14(3)9-10-17(19)18(13-22)20(24)15-7-6-8-16(12-15)23-21(25)26-5-2/h6-12H,4-5H2,1-3H3,(H,23,25)
InChIKeyCNCADABLBVPBEN-UHFFFAOYSA-N
MW347.42 g/mol
LogP5.08
Rot. Bonds4

About ethyl N-[3-(3-cyano-1-ethyl-6-methylindol-2-yl)phenyl]carbamate

ethyl N-[3-(3-cyano-1-ethyl-6-methylindol-2-yl)phenyl]carbamate (PubChem CID 58039098) has the molecular formula C21H21N3O2 and a molecular weight of 347.42 g/mol. Its IUPAC name is ethyl N-[3-(3-cyano-1-ethyl-6-methylindol-2-yl)phenyl]carbamate.

Molecular Properties

Compound Nameethyl N-[3-(3-cyano-1-ethyl-6-methylindol-2-yl)phenyl]carbamate
PubChem CID58039098
Molecular FormulaC21H21N3O2
Molecular Weight347.42 g/mol
Exact Mass347.16
IUPAC Nameethyl N-[3-(3-cyano-1-ethyl-6-methylindol-2-yl)phenyl]carbamate
SMILESCCOC(=O)Nc1cccc(-c2c(C#N)c3ccc(C)cc3n2CC)c1
InChIInChI=1S/C21H21N3O2/c1-4-24-19-11-14(3)9-10-17(19)18(13-22)20(24)15-7-6-8-16(12-15)23-21(25)26-5-2/h6-12H,4-5H2,1-3H3,(H,23,25)
InChIKeyCNCADABLBVPBEN-UHFFFAOYSA-N
XLogP5.08
TPSA67.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500347.42
LogP ≤ 55.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl N-[3-(3-cyano-1-ethyl-6-methoxyindol-2-yl)phenyl]carbamate
CID 59424974
ethyl N-[3-(3-cyano-1-ethyl-5-methoxyindol-2-yl)phenyl]carbamate
CID 58694496
propyl N-[3-(3-cyano-1-ethyl-6-methoxyindol-2-yl)phenyl]carbamate
CID 58694159
ethyl N-[3-(3-cyano-6-ethoxy-1-ethylindol-2-yl)phenyl]carbamate;N-ethyl-N-methylpropan-1-amine
CID 143183970
ethyl N-[3-[3-cyano-1-ethyl-6-(3-morpholin-4-ylpropoxy)indol-2-yl]phenyl]carbamate
CID 58693960
ethyl N-[3-[3-cyano-1-ethyl-6-(3-imidazol-1-ylpropoxy)indol-2-yl]phenyl]carbamate
CID 58693941
ethyl N-[3-(3-cyano-6-methoxy-1-methylindol-2-yl)phenyl]carbamate
CID 143185175
phenyl N-[3-(3-cyano-1-ethyl-6-methoxyindol-2-yl)phenyl]carbamate
CID 58694220
ethyl N-[3-[3-cyano-1-ethyl-6-(3-piperidin-1-ylpropoxy)indol-2-yl]phenyl]carbamate;ethyl N-[3-[3-cyano-1-ethyl-6-(3-thiomorpholin-4-ylpropoxy)indol-2-yl]phenyl]carbamate
CID 157212768
N-[3-(3-cyano-1-ethyl-6-methoxyindol-2-yl)phenyl]-2-methylpropanamide
CID 58693933
ethyl N-[3-(3-cyano-1-cyclopentyl-6-methoxyindol-2-yl)phenyl]carbamate
CID 58694204
propyl N-[3-[6-[amino(difluoro)methoxy]-3-cyano-1-(cyclopropylmethyl)indol-2-yl]phenyl]carbamate
CID 143184657

Frequently Asked Questions

What is the IUPAC name of ethyl N-[3-(3-cyano-1-ethyl-6-methylindol-2-yl)phenyl]carbamate?
The IUPAC name of ethyl N-[3-(3-cyano-1-ethyl-6-methylindol-2-yl)phenyl]carbamate (CID 58039098) is ethyl N-[3-(3-cyano-1-ethyl-6-methylindol-2-yl)phenyl]carbamate.
What is the SMILES notation for ethyl N-[3-(3-cyano-1-ethyl-6-methylindol-2-yl)phenyl]carbamate?
The canonical SMILES for ethyl N-[3-(3-cyano-1-ethyl-6-methylindol-2-yl)phenyl]carbamate is CCOC(=O)Nc1cccc(-c2c(C#N)c3ccc(C)cc3n2CC)c1.
What is the InChIKey of ethyl N-[3-(3-cyano-1-ethyl-6-methylindol-2-yl)phenyl]carbamate?
The InChIKey is CNCADABLBVPBEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N3O2/c1-4-24-19-11-14(3)9-10-17(19)18(13-22)20(24)15-7-6-8-16(12-15)23-21(25)26-5-2/h6-12H,4-5H2,1-3H3,(H,23,25).
What are the key properties of ethyl N-[3-(3-cyano-1-ethyl-6-methylindol-2-yl)phenyl]carbamate?
ethyl N-[3-(3-cyano-1-ethyl-6-methylindol-2-yl)phenyl]carbamate has a molecular weight of 347.42 g/mol, XLogP of 5.08, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl N-[3-(3-cyano-1-ethyl-6-methylindol-2-yl)phenyl]carbamate is sourced from PubChem (CID 58039098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).