ethyl 5-(3',3'-dimethyl-6-nitrospiro[chromene-2,2'-indole]-1'-yl)pentanoate

C25H28N2O5 — CID 12039340

IUPACethyl 5-(3',3'-dimethyl-6-nitrospiro[chromene-2,2'-indole]-1'-yl)pentanoate
SMILESCCOC(=O)CCCCN1c2ccccc2C(C)(C)C12C=Cc1cc([N+](=O)[O-])ccc1O2
InChIInChI=1S/C25H28N2O5/c1-4-31-23(28)11-7-8-16-26-21-10-6-5-9-20(21)24(2,3)25(26)15-14-18-17-19(27(29)30)12-13-22(18)32-25/h5-6,9-10,12-15,17H,4,7-8,11,16H2,1-3H3
InChIKeyVOWXNXWNYKCFQN-UHFFFAOYSA-N
MW436.51 g/mol
LogP5.23
Rot. Bonds7

About ethyl 5-(3',3'-dimethyl-6-nitrospiro[chromene-2,2'-indole]-1'-yl)pentanoate

ethyl 5-(3',3'-dimethyl-6-nitrospiro[chromene-2,2'-indole]-1'-yl)pentanoate (PubChem CID 12039340) has the molecular formula C25H28N2O5 and a molecular weight of 436.51 g/mol. Its IUPAC name is ethyl 5-(3',3'-dimethyl-6-nitrospiro[chromene-2,2'-indole]-1'-yl)pentanoate.

Molecular Properties

Compound Nameethyl 5-(3',3'-dimethyl-6-nitrospiro[chromene-2,2'-indole]-1'-yl)pentanoate
PubChem CID12039340
Molecular FormulaC25H28N2O5
Molecular Weight436.51 g/mol
Exact Mass436.20
IUPAC Nameethyl 5-(3',3'-dimethyl-6-nitrospiro[chromene-2,2'-indole]-1'-yl)pentanoate
SMILESCCOC(=O)CCCCN1c2ccccc2C(C)(C)C12C=Cc1cc([N+](=O)[O-])ccc1O2
InChIInChI=1S/C25H28N2O5/c1-4-31-23(28)11-7-8-16-26-21-10-6-5-9-20(21)24(2,3)25(26)15-14-18-17-19(27(29)30)12-13-22(18)32-25/h5-6,9-10,12-15,17H,4,7-8,11,16H2,1-3H3
InChIKeyVOWXNXWNYKCFQN-UHFFFAOYSA-N
XLogP5.23
TPSA81.91 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500436.51
LogP ≤ 55.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'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 2-(3',3'-dimethyl-6-nitrospiro[chromene-2,2'-indole]-1'-yl)acetate
CID 58298819
4-(3',3'-dimethyl-6-nitrospiro[chromene-2,2'-indole]-1'-yl)-N-propylbutanamide
CID 101206494
2-[(2S)-6'-[(2R)-3',3'-dimethyl-6-nitro-1'-(2-octanoyloxyethyl)spiro[chromene-2,2'-indole]-6'-yl]-3',3'-dimethyl-6-nitrospiro[chromene-2,2'-indole]-1'-yl]ethyl octanoate
CID 102431286
(2,6-ditert-butyl-4-methylphenyl) 3-(3',3'-dimethyl-6-nitrospiro[chromene-2,2'-indole]-1'-yl)propanoate
CID 101080415
3-(3',3'-dimethyl-6-nitrospiro[chromene-2,2'-indole]-1'-yl)-N-[11-[11-[3-(3',3'-dimethyl-6-nitrospiro[chromene-2,2'-indole]-1'-yl)propanoylamino]undecyldisulfanyl]undecyl]propanamide
CID 24810727
2-(3',3'-dimethyl-6-nitrospiro[chromene-2,2'-indole]-1'-yl)ethyl pyridine-4-carboxylate
CID 177481033
ethane;1',3',3'-trimethyl-6-nitrospiro[chromene-2,2'-indole]
CID 157271788
3',3'-dimethyl-6-nitro-1'-prop-2-ynylspiro[chromene-2,2'-indole]
CID 102433038
(4-methyl-2-oxochromen-7-yl) 3-(3',3'-dimethyl-6-nitrospiro[chromene-2,2'-indole]-1'-yl)propanoate
CID 15445129
6-(3',3',6-trimethylspiro[chromene-2,2'-indole]-1'-yl)hexanoic acid
CID 18684288
5-[6-(dihydroxyamino)-3',3'-dimethylspiro[chromene-2,2'-indole]-1'-yl]pentanoic acid
CID 89247321
2-(3',3'-dimethyl-6-nitrospiro[chromene-2,2'-indole]-1'-yl)ethyl 2-(2-bromopropanoyloxymethyl)-3-butanoyloxy-2-methylpropanoate
CID 143870733

Frequently Asked Questions

What is the IUPAC name of ethyl 5-(3',3'-dimethyl-6-nitrospiro[chromene-2,2'-indole]-1'-yl)pentanoate?
The IUPAC name of ethyl 5-(3',3'-dimethyl-6-nitrospiro[chromene-2,2'-indole]-1'-yl)pentanoate (CID 12039340) is ethyl 5-(3',3'-dimethyl-6-nitrospiro[chromene-2,2'-indole]-1'-yl)pentanoate.
What is the SMILES notation for ethyl 5-(3',3'-dimethyl-6-nitrospiro[chromene-2,2'-indole]-1'-yl)pentanoate?
The canonical SMILES for ethyl 5-(3',3'-dimethyl-6-nitrospiro[chromene-2,2'-indole]-1'-yl)pentanoate is CCOC(=O)CCCCN1c2ccccc2C(C)(C)C12C=Cc1cc([N+](=O)[O-])ccc1O2.
What is the InChIKey of ethyl 5-(3',3'-dimethyl-6-nitrospiro[chromene-2,2'-indole]-1'-yl)pentanoate?
The InChIKey is VOWXNXWNYKCFQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28N2O5/c1-4-31-23(28)11-7-8-16-26-21-10-6-5-9-20(21)24(2,3)25(26)15-14-18-17-19(27(29)30)12-13-22(18)32-25/h5-6,9-10,12-15,17H,4,7-8,11,16H2,1-3H3.
What are the key properties of ethyl 5-(3',3'-dimethyl-6-nitrospiro[chromene-2,2'-indole]-1'-yl)pentanoate?
ethyl 5-(3',3'-dimethyl-6-nitrospiro[chromene-2,2'-indole]-1'-yl)pentanoate has a molecular weight of 436.51 g/mol, XLogP of 5.23, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-(3',3'-dimethyl-6-nitrospiro[chromene-2,2'-indole]-1'-yl)pentanoate is sourced from PubChem (CID 12039340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).