2-cyanoethyl N-[[3-[2-[(3-cyano-1-methylindol-6-yl)amino]-1,3-oxazol-5-yl]phenyl]methyl]carbamate

C24H20N6O3 — CID 510933

IUPAC2-cyanoethyl N-[[3-[2-[(3-cyano-1-methylindol-6-yl)amino]-1,3-oxazol-5-yl]phenyl]methyl]carbamate
SMILESCn1cc(C#N)c2ccc(Nc3ncc(-c4cccc(CNC(=O)OCCC#N)c4)o3)cc21
InChIInChI=1S/C24H20N6O3/c1-30-15-18(12-26)20-7-6-19(11-21(20)30)29-23-27-14-22(33-23)17-5-2-4-16(10-17)13-28-24(31)32-9-3-8-25/h2,4-7,10-11,14-15H,3,9,13H2,1H3,(H,27,29)(H,28,31)
InChIKeyNKFCJHISXSLJQD-UHFFFAOYSA-N
MW440.46 g/mol
LogP4.59
Rot. Bonds7

About 2-cyanoethyl N-[[3-[2-[(3-cyano-1-methylindol-6-yl)amino]-1,3-oxazol-5-yl]phenyl]methyl]carbamate

2-cyanoethyl N-[[3-[2-[(3-cyano-1-methylindol-6-yl)amino]-1,3-oxazol-5-yl]phenyl]methyl]carbamate (PubChem CID 510933) has the molecular formula C24H20N6O3 and a molecular weight of 440.46 g/mol. Its IUPAC name is 2-cyanoethyl N-[[3-[2-[(3-cyano-1-methylindol-6-yl)amino]-1,3-oxazol-5-yl]phenyl]methyl]carbamate.

Molecular Properties

Compound Name2-cyanoethyl N-[[3-[2-[(3-cyano-1-methylindol-6-yl)amino]-1,3-oxazol-5-yl]phenyl]methyl]carbamate
PubChem CID510933
Molecular FormulaC24H20N6O3
Molecular Weight440.46 g/mol
Exact Mass440.16
IUPAC Name2-cyanoethyl N-[[3-[2-[(3-cyano-1-methylindol-6-yl)amino]-1,3-oxazol-5-yl]phenyl]methyl]carbamate
SMILESCn1cc(C#N)c2ccc(Nc3ncc(-c4cccc(CNC(=O)OCCC#N)c4)o3)cc21
InChIInChI=1S/C24H20N6O3/c1-30-15-18(12-26)20-7-6-19(11-21(20)30)29-23-27-14-22(33-23)17-5-2-4-16(10-17)13-28-24(31)32-9-3-8-25/h2,4-7,10-11,14-15H,3,9,13H2,1H3,(H,27,29)(H,28,31)
InChIKeyNKFCJHISXSLJQD-UHFFFAOYSA-N
XLogP4.59
TPSA128.90 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.46
LogP ≤ 54.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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 2-cyanoethyl N-[[3-[2-[(3-cyano-1-methylindol-6-yl)amino]-1,3-oxazol-5-yl]phenyl]methyl]carbamate?
The IUPAC name of 2-cyanoethyl N-[[3-[2-[(3-cyano-1-methylindol-6-yl)amino]-1,3-oxazol-5-yl]phenyl]methyl]carbamate (CID 510933) is 2-cyanoethyl N-[[3-[2-[(3-cyano-1-methylindol-6-yl)amino]-1,3-oxazol-5-yl]phenyl]methyl]carbamate.
What is the SMILES notation for 2-cyanoethyl N-[[3-[2-[(3-cyano-1-methylindol-6-yl)amino]-1,3-oxazol-5-yl]phenyl]methyl]carbamate?
The canonical SMILES for 2-cyanoethyl N-[[3-[2-[(3-cyano-1-methylindol-6-yl)amino]-1,3-oxazol-5-yl]phenyl]methyl]carbamate is Cn1cc(C#N)c2ccc(Nc3ncc(-c4cccc(CNC(=O)OCCC#N)c4)o3)cc21.
What is the InChIKey of 2-cyanoethyl N-[[3-[2-[(3-cyano-1-methylindol-6-yl)amino]-1,3-oxazol-5-yl]phenyl]methyl]carbamate?
The InChIKey is NKFCJHISXSLJQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20N6O3/c1-30-15-18(12-26)20-7-6-19(11-21(20)30)29-23-27-14-22(33-23)17-5-2-4-16(10-17)13-28-24(31)32-9-3-8-25/h2,4-7,10-11,14-15H,3,9,13H2,1H3,(H,27,29)(H,28,31).
What are the key properties of 2-cyanoethyl N-[[3-[2-[(3-cyano-1-methylindol-6-yl)amino]-1,3-oxazol-5-yl]phenyl]methyl]carbamate?
2-cyanoethyl N-[[3-[2-[(3-cyano-1-methylindol-6-yl)amino]-1,3-oxazol-5-yl]phenyl]methyl]carbamate has a molecular weight of 440.46 g/mol, XLogP of 4.59, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyanoethyl N-[[3-[2-[(3-cyano-1-methylindol-6-yl)amino]-1,3-oxazol-5-yl]phenyl]methyl]carbamate is sourced from PubChem (CID 510933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).