butyl 3-(cyanomethyl)-5-methoxy-2-oxo-3H-indole-1-carboxylate

C16H18N2O4 — CID 91692892

IUPACbutyl 3-(cyanomethyl)-5-methoxy-2-oxo-3H-indole-1-carboxylate
SMILESCCCCOC(=O)N1C(=O)C(CC#N)c2cc(OC)ccc21
InChIInChI=1S/C16H18N2O4/c1-3-4-9-22-16(20)18-14-6-5-11(21-2)10-13(14)12(7-8-17)15(18)19/h5-6,10,12H,3-4,7,9H2,1-2H3
InChIKeyGPLZXWNWVBZEBU-UHFFFAOYSA-N
MW302.33 g/mol
LogP2.98
Rot. Bonds5

About butyl 3-(cyanomethyl)-5-methoxy-2-oxo-3H-indole-1-carboxylate

butyl 3-(cyanomethyl)-5-methoxy-2-oxo-3H-indole-1-carboxylate (PubChem CID 91692892) has the molecular formula C16H18N2O4 and a molecular weight of 302.33 g/mol. Its IUPAC name is butyl 3-(cyanomethyl)-5-methoxy-2-oxo-3H-indole-1-carboxylate.

Molecular Properties

Compound Namebutyl 3-(cyanomethyl)-5-methoxy-2-oxo-3H-indole-1-carboxylate
PubChem CID91692892
Molecular FormulaC16H18N2O4
Molecular Weight302.33 g/mol
Exact Mass302.13
IUPAC Namebutyl 3-(cyanomethyl)-5-methoxy-2-oxo-3H-indole-1-carboxylate
SMILESCCCCOC(=O)N1C(=O)C(CC#N)c2cc(OC)ccc21
InChIInChI=1S/C16H18N2O4/c1-3-4-9-22-16(20)18-14-6-5-11(21-2)10-13(14)12(7-8-17)15(18)19/h5-6,10,12H,3-4,7,9H2,1-2H3
InChIKeyGPLZXWNWVBZEBU-UHFFFAOYSA-N
XLogP2.98
TPSA79.63 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.33
LogP ≤ 52.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

butyl (4R)-4-ethyl-7-methoxy-3,4-dihydro-2H-quinoline-1-carboxylate
CID 91310287
3-(5-methoxy-1-methyl-2-oxo-3H-indol-3-yl)propanenitrile
CID 102289304
butyl (2S,3R,5R)-5-(cyanomethyl)-3-hydroxy-2-methylpyrrolidine-1-carboxylate
CID 175918937
butyl 4-[(3-methoxybenzoyl)amino]piperidine-1-carboxylate
CID 108559738
butyl (2S,4S)-2-(cyanomethyl)-4-(phenylmethoxycarbonylamino)piperidine-1-carboxylate
CID 175850660
1-O-ethyl 2-O-methyl 6-methoxy-3,4-dihydro-2H-quinoline-1,2-dicarboxylate
CID 19039847
4-(3-amino-6-methoxy-2-oxo-3H-indol-1-yl)butanenitrile
CID 114992908
butyl 2-cyano-3-(4-methoxyphenyl)pent-2-enoate
CID 90282550
ethyl (3Z)-3-(1-cyano-2-ethoxy-2-oxoethylidene)-2-hydroxy-5-methoxy-2H-indole-1-carboxylate
CID 11782936
ethyl 5-ethyl-6-oxo-5H-furo[3,2-f]indole-7-carboxylate
CID 57176471
butyl (E)-3-(6-methoxynaphthalen-2-yl)prop-2-enoate
CID 10221471
butyl 4-(2,5-dimethoxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 2855107

Frequently Asked Questions

What is the IUPAC name of butyl 3-(cyanomethyl)-5-methoxy-2-oxo-3H-indole-1-carboxylate?
The IUPAC name of butyl 3-(cyanomethyl)-5-methoxy-2-oxo-3H-indole-1-carboxylate (CID 91692892) is butyl 3-(cyanomethyl)-5-methoxy-2-oxo-3H-indole-1-carboxylate.
What is the SMILES notation for butyl 3-(cyanomethyl)-5-methoxy-2-oxo-3H-indole-1-carboxylate?
The canonical SMILES for butyl 3-(cyanomethyl)-5-methoxy-2-oxo-3H-indole-1-carboxylate is CCCCOC(=O)N1C(=O)C(CC#N)c2cc(OC)ccc21.
What is the InChIKey of butyl 3-(cyanomethyl)-5-methoxy-2-oxo-3H-indole-1-carboxylate?
The InChIKey is GPLZXWNWVBZEBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N2O4/c1-3-4-9-22-16(20)18-14-6-5-11(21-2)10-13(14)12(7-8-17)15(18)19/h5-6,10,12H,3-4,7,9H2,1-2H3.
What are the key properties of butyl 3-(cyanomethyl)-5-methoxy-2-oxo-3H-indole-1-carboxylate?
butyl 3-(cyanomethyl)-5-methoxy-2-oxo-3H-indole-1-carboxylate has a molecular weight of 302.33 g/mol, XLogP of 2.98, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 3-(cyanomethyl)-5-methoxy-2-oxo-3H-indole-1-carboxylate is sourced from PubChem (CID 91692892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).