2-formyloxyethyl 3-(3',3'-dimethyl-6-nitrospiro[3,4-dihydrochromene-2,2'-indole]-1'-yl)propanoate

C24H26N2O7 — CID 102394170

IUPAC2-formyloxyethyl 3-(3',3'-dimethyl-6-nitrospiro[3,4-dihydrochromene-2,2'-indole]-1'-yl)propanoate
SMILESCC1(C)c2ccccc2N(CCC(=O)OCCOC=O)C12CCc1cc([N+](=O)[O-])ccc1O2
InChIInChI=1S/C24H26N2O7/c1-23(2)19-5-3-4-6-20(19)25(12-10-22(28)32-14-13-31-16-27)24(23)11-9-17-15-18(26(29)30)7-8-21(17)33-24/h3-8,15-16H,9-14H2,1-2H3
InChIKeyJRILMKINHHFYQX-UHFFFAOYSA-N
MW454.48 g/mol
LogP3.52
Rot. Bonds8

About 2-formyloxyethyl 3-(3',3'-dimethyl-6-nitrospiro[3,4-dihydrochromene-2,2'-indole]-1'-yl)propanoate

2-formyloxyethyl 3-(3',3'-dimethyl-6-nitrospiro[3,4-dihydrochromene-2,2'-indole]-1'-yl)propanoate (PubChem CID 102394170) has the molecular formula C24H26N2O7 and a molecular weight of 454.48 g/mol. Its IUPAC name is 2-formyloxyethyl 3-(3',3'-dimethyl-6-nitrospiro[3,4-dihydrochromene-2,2'-indole]-1'-yl)propanoate.

Molecular Properties

Compound Name2-formyloxyethyl 3-(3',3'-dimethyl-6-nitrospiro[3,4-dihydrochromene-2,2'-indole]-1'-yl)propanoate
PubChem CID102394170
Molecular FormulaC24H26N2O7
Molecular Weight454.48 g/mol
Exact Mass454.17
IUPAC Name2-formyloxyethyl 3-(3',3'-dimethyl-6-nitrospiro[3,4-dihydrochromene-2,2'-indole]-1'-yl)propanoate
SMILESCC1(C)c2ccccc2N(CCC(=O)OCCOC=O)C12CCc1cc([N+](=O)[O-])ccc1O2
InChIInChI=1S/C24H26N2O7/c1-23(2)19-5-3-4-6-20(19)25(12-10-22(28)32-14-13-31-16-27)24(23)11-9-17-15-18(26(29)30)7-8-21(17)33-24/h3-8,15-16H,9-14H2,1-2H3
InChIKeyJRILMKINHHFYQX-UHFFFAOYSA-N
XLogP3.52
TPSA108.21 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.48
LogP ≤ 53.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

ethyl 5-(3',3'-dimethyl-6-nitrospiro[chromene-2,2'-indole]-1'-yl)pentanoate
CID 12039340
1',3',3'-trimethyl-6-nitro-8-prop-2-enylspiro[3,4-dihydrochromene-2,2'-indole]
CID 15476333
1'-[(4-fluorophenyl)methyl]-8-methoxy-3',3'-dimethyl-6-nitrospiro[3,4-dihydrochromene-2,2'-indole]
CID 70831321
ethyl 2-(3',3'-dimethyl-6-nitrospiro[chromene-2,2'-indole]-1'-yl)acetate
CID 58298819
1',3',3'-trimethylspiro[3,4-dihydrochromene-2,2'-indole]
CID 101163614
(2,6-ditert-butyl-4-methylphenyl) 3-(3',3'-dimethyl-6-nitrospiro[chromene-2,2'-indole]-1'-yl)propanoate
CID 101080415
5a,6,10b-trimethyl-2-nitro-11H-chromeno[2,3-b]indole
CID 139243709
2-(3',3'-dimethyl-6-nitrospiro[chromene-2,2'-indole]-1'-yl)ethyl pyridine-4-carboxylate
CID 177481033
4-(3',3'-dimethyl-6-nitrospiro[chromene-2,2'-indole]-1'-yl)-N-propylbutanamide
CID 101206494
2-(3',3'-dimethyl-6-nitrospiro[chromene-2,2'-indole]-1'-yl)ethyl 2-(2-bromopropanoyloxymethyl)-3-butanoyloxy-2-methylpropanoate
CID 143870733
(4-methyl-2-oxochromen-7-yl) 3-(3',3'-dimethyl-6-nitrospiro[chromene-2,2'-indole]-1'-yl)propanoate
CID 15445129
17-nitro-6-phenyl-21-oxa-13-azapentacyclo[11.8.0.01,6.07,12.015,20]henicosa-7,9,11,15(20),16,18-hexaene
CID 102414874

Frequently Asked Questions

What is the IUPAC name of 2-formyloxyethyl 3-(3',3'-dimethyl-6-nitrospiro[3,4-dihydrochromene-2,2'-indole]-1'-yl)propanoate?
The IUPAC name of 2-formyloxyethyl 3-(3',3'-dimethyl-6-nitrospiro[3,4-dihydrochromene-2,2'-indole]-1'-yl)propanoate (CID 102394170) is 2-formyloxyethyl 3-(3',3'-dimethyl-6-nitrospiro[3,4-dihydrochromene-2,2'-indole]-1'-yl)propanoate.
What is the SMILES notation for 2-formyloxyethyl 3-(3',3'-dimethyl-6-nitrospiro[3,4-dihydrochromene-2,2'-indole]-1'-yl)propanoate?
The canonical SMILES for 2-formyloxyethyl 3-(3',3'-dimethyl-6-nitrospiro[3,4-dihydrochromene-2,2'-indole]-1'-yl)propanoate is CC1(C)c2ccccc2N(CCC(=O)OCCOC=O)C12CCc1cc([N+](=O)[O-])ccc1O2.
What is the InChIKey of 2-formyloxyethyl 3-(3',3'-dimethyl-6-nitrospiro[3,4-dihydrochromene-2,2'-indole]-1'-yl)propanoate?
The InChIKey is JRILMKINHHFYQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26N2O7/c1-23(2)19-5-3-4-6-20(19)25(12-10-22(28)32-14-13-31-16-27)24(23)11-9-17-15-18(26(29)30)7-8-21(17)33-24/h3-8,15-16H,9-14H2,1-2H3.
What are the key properties of 2-formyloxyethyl 3-(3',3'-dimethyl-6-nitrospiro[3,4-dihydrochromene-2,2'-indole]-1'-yl)propanoate?
2-formyloxyethyl 3-(3',3'-dimethyl-6-nitrospiro[3,4-dihydrochromene-2,2'-indole]-1'-yl)propanoate has a molecular weight of 454.48 g/mol, XLogP of 3.52, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-formyloxyethyl 3-(3',3'-dimethyl-6-nitrospiro[3,4-dihydrochromene-2,2'-indole]-1'-yl)propanoate is sourced from PubChem (CID 102394170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).