8-O-methyl 6-O-propan-2-yl 3-amino-2-benzoyl-5-methyl-7-(2-nitrophenyl)indolizine-6,8-dicarboxylate

C28H25N3O7 — CID 11813281

IUPAC8-O-methyl 6-O-propan-2-yl 3-amino-2-benzoyl-5-methyl-7-(2-nitrophenyl)indolizine-6,8-dicarboxylate
SMILESCOC(=O)c1c(-c2ccccc2[N+](=O)[O-])c(C(=O)OC(C)C)c(C)n2c(N)c(C(=O)c3ccccc3)cc12
InChIInChI=1S/C28H25N3O7/c1-15(2)38-28(34)22-16(3)30-21(14-19(26(30)29)25(32)17-10-6-5-7-11-17)24(27(33)37-4)23(22)18-12-8-9-13-20(18)31(35)36/h5-15H,29H2,1-4H3
InChIKeyIRTFBQPRMDFMHX-UHFFFAOYSA-N
MW515.52 g/mol
LogP4.99
Rot. Bonds7

About 8-O-methyl 6-O-propan-2-yl 3-amino-2-benzoyl-5-methyl-7-(2-nitrophenyl)indolizine-6,8-dicarboxylate

8-O-methyl 6-O-propan-2-yl 3-amino-2-benzoyl-5-methyl-7-(2-nitrophenyl)indolizine-6,8-dicarboxylate (PubChem CID 11813281) has the molecular formula C28H25N3O7 and a molecular weight of 515.52 g/mol. Its IUPAC name is 8-O-methyl 6-O-propan-2-yl 3-amino-2-benzoyl-5-methyl-7-(2-nitrophenyl)indolizine-6,8-dicarboxylate.

Molecular Properties

Compound Name8-O-methyl 6-O-propan-2-yl 3-amino-2-benzoyl-5-methyl-7-(2-nitrophenyl)indolizine-6,8-dicarboxylate
PubChem CID11813281
Molecular FormulaC28H25N3O7
Molecular Weight515.52 g/mol
Exact Mass515.17
IUPAC Name8-O-methyl 6-O-propan-2-yl 3-amino-2-benzoyl-5-methyl-7-(2-nitrophenyl)indolizine-6,8-dicarboxylate
SMILESCOC(=O)c1c(-c2ccccc2[N+](=O)[O-])c(C(=O)OC(C)C)c(C)n2c(N)c(C(=O)c3ccccc3)cc12
InChIInChI=1S/C28H25N3O7/c1-15(2)38-28(34)22-16(3)30-21(14-19(26(30)29)25(32)17-10-6-5-7-11-17)24(27(33)37-4)23(22)18-12-8-9-13-20(18)31(35)36/h5-15H,29H2,1-4H3
InChIKeyIRTFBQPRMDFMHX-UHFFFAOYSA-N
XLogP4.99
TPSA143.24 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500515.52
LogP ≤ 54.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-O,8-O-dimethyl 6-O-propan-2-yl 3,5-dimethyl-7-(3-nitrophenyl)indolizine-2,6,8-tricarboxylate
CID 101187120
methyl 3-amino-2-benzoyl-6-cyano-5-methyl-7-(5-nitrofuran-2-yl)indolizine-8-carboxylate
CID 11113052
methyl 2-benzoyl-3-nitrobenzoate
CID 13401215
propan-2-yl 2-formyl-6-nitrobenzoate
CID 133062231
N-(2-benzoyl-4-chlorophenyl)-2-(3-methoxy-4-nitropyrazol-1-yl)propanamide
CID 19528150
methyl 2,4-dimethyl-5-(2-nitrophenyl)-6-oxopyran-3-carboxylate
CID 132600613
1-O-[2-(dimethylamino)ethyl] 3-O-methyl 4-hydroxy-6-methyl-2-(2-nitrophenyl)benzene-1,3-dicarboxylate
CID 15680744
1-O,2-O-dimethyl 7-O-propan-2-yl 3-benzoylindolizine-1,2,7-tricarboxylate
CID 170341547
propan-2-yl 2-[(4-methoxy-3-nitrobenzoyl)amino]-5-methyl-4-phenylthiophene-3-carboxylate
CID 1009092
acetic acid;(2-nitrophenyl)-phenylmethanone
CID 172806545
propan-2-yl 2-amino-3-nitro-6-propan-2-yloxybenzoate
CID 57221778
ethyl carbamate;(2-nitrophenyl)-phenylmethanone
CID 162206932

Frequently Asked Questions

What is the IUPAC name of 8-O-methyl 6-O-propan-2-yl 3-amino-2-benzoyl-5-methyl-7-(2-nitrophenyl)indolizine-6,8-dicarboxylate?
The IUPAC name of 8-O-methyl 6-O-propan-2-yl 3-amino-2-benzoyl-5-methyl-7-(2-nitrophenyl)indolizine-6,8-dicarboxylate (CID 11813281) is 8-O-methyl 6-O-propan-2-yl 3-amino-2-benzoyl-5-methyl-7-(2-nitrophenyl)indolizine-6,8-dicarboxylate.
What is the SMILES notation for 8-O-methyl 6-O-propan-2-yl 3-amino-2-benzoyl-5-methyl-7-(2-nitrophenyl)indolizine-6,8-dicarboxylate?
The canonical SMILES for 8-O-methyl 6-O-propan-2-yl 3-amino-2-benzoyl-5-methyl-7-(2-nitrophenyl)indolizine-6,8-dicarboxylate is COC(=O)c1c(-c2ccccc2[N+](=O)[O-])c(C(=O)OC(C)C)c(C)n2c(N)c(C(=O)c3ccccc3)cc12.
What is the InChIKey of 8-O-methyl 6-O-propan-2-yl 3-amino-2-benzoyl-5-methyl-7-(2-nitrophenyl)indolizine-6,8-dicarboxylate?
The InChIKey is IRTFBQPRMDFMHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25N3O7/c1-15(2)38-28(34)22-16(3)30-21(14-19(26(30)29)25(32)17-10-6-5-7-11-17)24(27(33)37-4)23(22)18-12-8-9-13-20(18)31(35)36/h5-15H,29H2,1-4H3.
What are the key properties of 8-O-methyl 6-O-propan-2-yl 3-amino-2-benzoyl-5-methyl-7-(2-nitrophenyl)indolizine-6,8-dicarboxylate?
8-O-methyl 6-O-propan-2-yl 3-amino-2-benzoyl-5-methyl-7-(2-nitrophenyl)indolizine-6,8-dicarboxylate has a molecular weight of 515.52 g/mol, XLogP of 4.99, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 8-O-methyl 6-O-propan-2-yl 3-amino-2-benzoyl-5-methyl-7-(2-nitrophenyl)indolizine-6,8-dicarboxylate is sourced from PubChem (CID 11813281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).