methyl 1-(1-acetyl-2-methyl-2,3-dihydroindol-5-yl)-3-amino-4-cyanopyrrole-2-carboxylate

C18H18N4O3 — CID 168547408

IUPACmethyl 1-(1-acetyl-2-methyl-2,3-dihydroindol-5-yl)-3-amino-4-cyanopyrrole-2-carboxylate
SMILESCOC(=O)c1c(N)c(C#N)cn1-c1ccc2c(c1)CC(C)N2C(C)=O
InChIInChI=1S/C18H18N4O3/c1-10-6-12-7-14(4-5-15(12)22(10)11(2)23)21-9-13(8-19)16(20)17(21)18(24)25-3/h4-5,7,9-10H,6,20H2,1-3H3
InChIKeyOHXVGBJRSOIMTP-UHFFFAOYSA-N
MW338.37 g/mol
LogP2.02
Rot. Bonds2

About methyl 1-(1-acetyl-2-methyl-2,3-dihydroindol-5-yl)-3-amino-4-cyanopyrrole-2-carboxylate

methyl 1-(1-acetyl-2-methyl-2,3-dihydroindol-5-yl)-3-amino-4-cyanopyrrole-2-carboxylate (PubChem CID 168547408) has the molecular formula C18H18N4O3 and a molecular weight of 338.37 g/mol. Its IUPAC name is methyl 1-(1-acetyl-2-methyl-2,3-dihydroindol-5-yl)-3-amino-4-cyanopyrrole-2-carboxylate.

Molecular Properties

Compound Namemethyl 1-(1-acetyl-2-methyl-2,3-dihydroindol-5-yl)-3-amino-4-cyanopyrrole-2-carboxylate
PubChem CID168547408
Molecular FormulaC18H18N4O3
Molecular Weight338.37 g/mol
Exact Mass338.14
IUPAC Namemethyl 1-(1-acetyl-2-methyl-2,3-dihydroindol-5-yl)-3-amino-4-cyanopyrrole-2-carboxylate
SMILESCOC(=O)c1c(N)c(C#N)cn1-c1ccc2c(c1)CC(C)N2C(C)=O
InChIInChI=1S/C18H18N4O3/c1-10-6-12-7-14(4-5-15(12)22(10)11(2)23)21-9-13(8-19)16(20)17(21)18(24)25-3/h4-5,7,9-10H,6,20H2,1-3H3
InChIKeyOHXVGBJRSOIMTP-UHFFFAOYSA-N
XLogP2.02
TPSA101.35 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.37
LogP ≤ 52.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze methyl 1-(1-acetyl-2-methyl-2,3-dihydroindol-5-yl)-3-amino-4-cyanopyrrole-2-carboxylate with MolForge

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Related Compounds

5-(3-amino-4-cyano-2-methoxycarbonylpyrrol-1-yl)-2-pyrrolidin-1-ylbenzoic acid
CID 168546738
methyl 3-amino-4-cyano-1-(3-fluoro-4-piperidin-1-ylphenyl)pyrrole-2-carboxylate
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methyl 3-amino-4-cyano-1-(2-oxo-3,4-dihydro-1H-quinazolin-6-yl)pyrrole-2-carboxylate
CID 168550424
methyl 1-(3-acetylphenyl)-3-amino-4-cyanopyrrole-2-carboxylate
CID 168550440
methyl 3-amino-4-cyano-1-(2,3,4,5-tetrahydro-1H-1,4-benzodiazepin-7-yl)pyrrole-2-carboxylate
CID 168548366
methyl 3-amino-4-cyano-1-[4-(2,6-dimethylmorpholin-4-yl)phenyl]pyrrole-2-carboxylate
CID 168546952
methyl 3-amino-4-cyano-1-(2,3,4-trichlorophenyl)pyrrole-2-carboxylate
CID 168546160
methyl 3-amino-1-(3-chloro-4-pyrazol-1-ylphenyl)-4-cyanopyrrole-2-carboxylate
CID 168547714
methyl 3-amino-4-cyano-1-(6-fluoronaphthalen-2-yl)pyrrole-2-carboxylate
CID 168547295
methyl 3-amino-4-cyano-1-(3-iodo-4-methoxyphenyl)pyrrole-2-carboxylate
CID 168545828
4-(3-amino-4-cyano-2-methoxycarbonylpyrrol-1-yl)-2-hydroxybenzoic acid
CID 168511718
methyl 3-amino-1-(6H-benzo[b][1,4]benzodioxepin-8-yl)-4-cyanopyrrole-2-carboxylate
CID 168547548

Frequently Asked Questions

What is the IUPAC name of methyl 1-(1-acetyl-2-methyl-2,3-dihydroindol-5-yl)-3-amino-4-cyanopyrrole-2-carboxylate?
The IUPAC name of methyl 1-(1-acetyl-2-methyl-2,3-dihydroindol-5-yl)-3-amino-4-cyanopyrrole-2-carboxylate (CID 168547408) is methyl 1-(1-acetyl-2-methyl-2,3-dihydroindol-5-yl)-3-amino-4-cyanopyrrole-2-carboxylate.
What is the SMILES notation for methyl 1-(1-acetyl-2-methyl-2,3-dihydroindol-5-yl)-3-amino-4-cyanopyrrole-2-carboxylate?
The canonical SMILES for methyl 1-(1-acetyl-2-methyl-2,3-dihydroindol-5-yl)-3-amino-4-cyanopyrrole-2-carboxylate is COC(=O)c1c(N)c(C#N)cn1-c1ccc2c(c1)CC(C)N2C(C)=O.
What is the InChIKey of methyl 1-(1-acetyl-2-methyl-2,3-dihydroindol-5-yl)-3-amino-4-cyanopyrrole-2-carboxylate?
The InChIKey is OHXVGBJRSOIMTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N4O3/c1-10-6-12-7-14(4-5-15(12)22(10)11(2)23)21-9-13(8-19)16(20)17(21)18(24)25-3/h4-5,7,9-10H,6,20H2,1-3H3.
What are the key properties of methyl 1-(1-acetyl-2-methyl-2,3-dihydroindol-5-yl)-3-amino-4-cyanopyrrole-2-carboxylate?
methyl 1-(1-acetyl-2-methyl-2,3-dihydroindol-5-yl)-3-amino-4-cyanopyrrole-2-carboxylate has a molecular weight of 338.37 g/mol, XLogP of 2.02, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-(1-acetyl-2-methyl-2,3-dihydroindol-5-yl)-3-amino-4-cyanopyrrole-2-carboxylate is sourced from PubChem (CID 168547408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).