2-[(2-cyanoacetyl)amino]-5-(1-methoxy-2-methylindolizine-3-carbonyl)benzoate

C21H16N3O5- — CID 168521711

IUPAC2-[(2-cyanoacetyl)amino]-5-(1-methoxy-2-methylindolizine-3-carbonyl)benzoate
SMILESCOc1c(C)c(C(=O)c2ccc(NC(=O)CC#N)c(C(=O)[O-])c2)n2ccccc12
InChIInChI=1S/C21H17N3O5/c1-12-18(24-10-4-3-5-16(24)20(12)29-2)19(26)13-6-7-15(14(11-13)21(27)28)23-17(25)8-9-22/h3-7,10-11H,8H2,1-2H3,(H,23,25)(H,27,28)/p-1
InChIKeyJMDMNNHXJBBOCX-UHFFFAOYSA-M
MW390.38 g/mol
LogP1.70
Rot. Bonds6

About 2-[(2-cyanoacetyl)amino]-5-(1-methoxy-2-methylindolizine-3-carbonyl)benzoate

2-[(2-cyanoacetyl)amino]-5-(1-methoxy-2-methylindolizine-3-carbonyl)benzoate (PubChem CID 168521711) has the molecular formula C21H16N3O5- and a molecular weight of 390.38 g/mol. Its IUPAC name is 2-[(2-cyanoacetyl)amino]-5-(1-methoxy-2-methylindolizine-3-carbonyl)benzoate.

Molecular Properties

Compound Name2-[(2-cyanoacetyl)amino]-5-(1-methoxy-2-methylindolizine-3-carbonyl)benzoate
PubChem CID168521711
Molecular FormulaC21H16N3O5-
Molecular Weight390.38 g/mol
Exact Mass390.11
IUPAC Name2-[(2-cyanoacetyl)amino]-5-(1-methoxy-2-methylindolizine-3-carbonyl)benzoate
SMILESCOc1c(C)c(C(=O)c2ccc(NC(=O)CC#N)c(C(=O)[O-])c2)n2ccccc12
InChIInChI=1S/C21H17N3O5/c1-12-18(24-10-4-3-5-16(24)20(12)29-2)19(26)13-6-7-15(14(11-13)21(27)28)23-17(25)8-9-22/h3-7,10-11H,8H2,1-2H3,(H,23,25)(H,27,28)/p-1
InChIKeyJMDMNNHXJBBOCX-UHFFFAOYSA-M
XLogP1.70
TPSA123.73 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.38
LogP ≤ 51.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 2-[(2-cyanoacetyl)amino]-5-(1-methoxy-2-methylindolizine-3-carbonyl)benzoate with MolForge

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Related Compounds

6-(1-methoxy-2-methylindolizine-3-carbonyl)-1-methylquinolin-4-one
CID 141434341
methyl 2-amino-5-[1-(2-methoxyethoxy)-2-methylindolizine-3-carbonyl]benzoate
CID 66653176
2-(dibutylamino)-N-[2-methoxy-4-(1-methoxy-2-methylindolizine-3-carbonyl)phenyl]ethanesulfonamide
CID 68706661
ethyl N-methoxy-N-[4-(1-methoxy-2-methylindolizine-3-carbonyl)phenyl]carbamate
CID 87544866
2-[4,5-bis(methoxycarbonyl)-2,6-dihydro-1,3-oxazin-3-yl]-5-(1-methoxy-2-methylindolizine-3-carbonyl)benzoic acid
CID 168633349
2-amino-5-[2-methyl-1-[(3,4,5-trimethoxybenzoyl)amino]indolizine-3-carbonyl]benzoic acid
CID 11785380
2-[(2-cyanoacetyl)amino]-5-methoxycarbonylbenzoic acid
CID 168523826
[3-(3-methoxy-4-nitrobenzoyl)-2-methylindolizin-1-yl]carbamic acid
CID 141077322
3-(4-amino-3-methoxycarbonylbenzoyl)-2-methylindolizine-1-carboxylic acid
CID 151503394
3-[2-methyl-1-(3,4,5-trimethoxybenzoyl)indolizin-3-yl]propanenitrile
CID 4617076
2-amino-5-[1-[2-[2-[2-[2-[3-[2-[3-(4-amino-3-carboxybenzoyl)-2-methylindolizin-1-yl]oxyethoxymethoxy]propoxy]ethoxy]ethoxy]ethoxy]ethoxy]-2-methylindolizine-3-carbonyl]benzoic acid
CID 87261266
ethyl 4-[(2-cyanoacetyl)amino]-3-methylbenzoate
CID 83303062

Frequently Asked Questions

What is the IUPAC name of 2-[(2-cyanoacetyl)amino]-5-(1-methoxy-2-methylindolizine-3-carbonyl)benzoate?
The IUPAC name of 2-[(2-cyanoacetyl)amino]-5-(1-methoxy-2-methylindolizine-3-carbonyl)benzoate (CID 168521711) is 2-[(2-cyanoacetyl)amino]-5-(1-methoxy-2-methylindolizine-3-carbonyl)benzoate.
What is the SMILES notation for 2-[(2-cyanoacetyl)amino]-5-(1-methoxy-2-methylindolizine-3-carbonyl)benzoate?
The canonical SMILES for 2-[(2-cyanoacetyl)amino]-5-(1-methoxy-2-methylindolizine-3-carbonyl)benzoate is COc1c(C)c(C(=O)c2ccc(NC(=O)CC#N)c(C(=O)[O-])c2)n2ccccc12.
What is the InChIKey of 2-[(2-cyanoacetyl)amino]-5-(1-methoxy-2-methylindolizine-3-carbonyl)benzoate?
The InChIKey is JMDMNNHXJBBOCX-UHFFFAOYSA-M. The full InChI is InChI=1S/C21H17N3O5/c1-12-18(24-10-4-3-5-16(24)20(12)29-2)19(26)13-6-7-15(14(11-13)21(27)28)23-17(25)8-9-22/h3-7,10-11H,8H2,1-2H3,(H,23,25)(H,27,28)/p-1.
What are the key properties of 2-[(2-cyanoacetyl)amino]-5-(1-methoxy-2-methylindolizine-3-carbonyl)benzoate?
2-[(2-cyanoacetyl)amino]-5-(1-methoxy-2-methylindolizine-3-carbonyl)benzoate has a molecular weight of 390.38 g/mol, XLogP of 1.70, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-cyanoacetyl)amino]-5-(1-methoxy-2-methylindolizine-3-carbonyl)benzoate is sourced from PubChem (CID 168521711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).