methyl 10-(4-methoxybenzoyl)-7-nitro-1,2,3,4-tetrahydropyrimido[1,2-a]indole-8-carboxylate

C21H19N3O6 — CID 149316453

IUPACmethyl 10-(4-methoxybenzoyl)-7-nitro-1,2,3,4-tetrahydropyrimido[1,2-a]indole-8-carboxylate
SMILESCOC(=O)c1cc2c(C(=O)c3ccc(OC)cc3)c3n(c2cc1[N+](=O)[O-])CCCN3
InChIInChI=1S/C21H19N3O6/c1-29-13-6-4-12(5-7-13)19(25)18-14-10-15(21(26)30-2)17(24(27)28)11-16(14)23-9-3-8-22-20(18)23/h4-7,10-11,22H,3,8-9H2,1-2H3
InChIKeyXZPLZNXHHOOZNQ-UHFFFAOYSA-N
MW409.40 g/mol
LogP3.39
Rot. Bonds5

About methyl 10-(4-methoxybenzoyl)-7-nitro-1,2,3,4-tetrahydropyrimido[1,2-a]indole-8-carboxylate

methyl 10-(4-methoxybenzoyl)-7-nitro-1,2,3,4-tetrahydropyrimido[1,2-a]indole-8-carboxylate (PubChem CID 149316453) has the molecular formula C21H19N3O6 and a molecular weight of 409.40 g/mol. Its IUPAC name is methyl 10-(4-methoxybenzoyl)-7-nitro-1,2,3,4-tetrahydropyrimido[1,2-a]indole-8-carboxylate.

Molecular Properties

Compound Namemethyl 10-(4-methoxybenzoyl)-7-nitro-1,2,3,4-tetrahydropyrimido[1,2-a]indole-8-carboxylate
PubChem CID149316453
Molecular FormulaC21H19N3O6
Molecular Weight409.40 g/mol
Exact Mass409.13
IUPAC Namemethyl 10-(4-methoxybenzoyl)-7-nitro-1,2,3,4-tetrahydropyrimido[1,2-a]indole-8-carboxylate
SMILESCOC(=O)c1cc2c(C(=O)c3ccc(OC)cc3)c3n(c2cc1[N+](=O)[O-])CCCN3
InChIInChI=1S/C21H19N3O6/c1-29-13-6-4-12(5-7-13)19(25)18-14-10-15(21(26)30-2)17(24(27)28)11-16(14)23-9-3-8-22-20(18)23/h4-7,10-11,22H,3,8-9H2,1-2H3
InChIKeyXZPLZNXHHOOZNQ-UHFFFAOYSA-N
XLogP3.39
TPSA112.70 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.40
LogP ≤ 53.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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

(6-fluoro-9-nitro-1,2,3,4-tetrahydropyrimido[1,2-a]indol-10-yl)-(4-methoxyphenyl)methanone
CID 164519680
methyl 2-nitro-4-(piperidine-1-carbonyl)benzoate
CID 134117761
methyl 4-[4-(4-methoxyphenyl)piperazin-1-yl]-3,5-dinitrobenzoate
CID 132593818
methyl 4-[4-(4-methoxybenzoyl)piperazin-1-yl]-3-nitrobenzoate
CID 3774802
methyl 4-methoxy-5-[3-[(4-methoxybenzoyl)amino]propoxy]-2-nitrobenzoate
CID 164580210
(4-methoxyphenyl)-(5-nitro-2-piperidin-1-ylphenyl)methanone
CID 2915911
1,4-diazepan-1-yl-(5-methoxy-2-nitrophenyl)methanone
CID 119414786
methyl 1-[2-(4-methoxyphenyl)ethyl]-5-nitro-2-oxoquinoline-3-carboxylate
CID 142731603
methyl 5-[4-[2-(4-methoxyphenoxy)ethyl]piperazin-1-yl]-2-nitrobenzoate
CID 36530475
methyl 5-nitro-1H-indole-6-carboxylate
CID 74890529
(2-ethyl-1-methyl-4-nitroindol-3-yl)-(4-methoxyphenyl)methanone
CID 54033448
methyl 3-nitro-5,6,7,8-tetraphenylnaphthalene-2-carboxylate
CID 135024818

Frequently Asked Questions

What is the IUPAC name of methyl 10-(4-methoxybenzoyl)-7-nitro-1,2,3,4-tetrahydropyrimido[1,2-a]indole-8-carboxylate?
The IUPAC name of methyl 10-(4-methoxybenzoyl)-7-nitro-1,2,3,4-tetrahydropyrimido[1,2-a]indole-8-carboxylate (CID 149316453) is methyl 10-(4-methoxybenzoyl)-7-nitro-1,2,3,4-tetrahydropyrimido[1,2-a]indole-8-carboxylate.
What is the SMILES notation for methyl 10-(4-methoxybenzoyl)-7-nitro-1,2,3,4-tetrahydropyrimido[1,2-a]indole-8-carboxylate?
The canonical SMILES for methyl 10-(4-methoxybenzoyl)-7-nitro-1,2,3,4-tetrahydropyrimido[1,2-a]indole-8-carboxylate is COC(=O)c1cc2c(C(=O)c3ccc(OC)cc3)c3n(c2cc1[N+](=O)[O-])CCCN3.
What is the InChIKey of methyl 10-(4-methoxybenzoyl)-7-nitro-1,2,3,4-tetrahydropyrimido[1,2-a]indole-8-carboxylate?
The InChIKey is XZPLZNXHHOOZNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19N3O6/c1-29-13-6-4-12(5-7-13)19(25)18-14-10-15(21(26)30-2)17(24(27)28)11-16(14)23-9-3-8-22-20(18)23/h4-7,10-11,22H,3,8-9H2,1-2H3.
What are the key properties of methyl 10-(4-methoxybenzoyl)-7-nitro-1,2,3,4-tetrahydropyrimido[1,2-a]indole-8-carboxylate?
methyl 10-(4-methoxybenzoyl)-7-nitro-1,2,3,4-tetrahydropyrimido[1,2-a]indole-8-carboxylate has a molecular weight of 409.40 g/mol, XLogP of 3.39, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 10-(4-methoxybenzoyl)-7-nitro-1,2,3,4-tetrahydropyrimido[1,2-a]indole-8-carboxylate is sourced from PubChem (CID 149316453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).