5,7-dimethoxy-3',3'-dimethyl-1'-(3-methylbutyl)-5',6-dinitrospiro[chromene-2,2'-indole]

C25H29N3O7 — CID 19083773

IUPAC5,7-dimethoxy-3',3'-dimethyl-1'-(3-methylbutyl)-5',6-dinitrospiro[chromene-2,2'-indole]
SMILESCOc1cc2c(c(OC)c1[N+](=O)[O-])C=CC1(O2)N(CCC(C)C)c2ccc([N+](=O)[O-])cc2C1(C)C
InChIInChI=1S/C25H29N3O7/c1-15(2)10-12-26-19-8-7-16(27(29)30)13-18(19)24(3,4)25(26)11-9-17-20(35-25)14-21(33-5)22(28(31)32)23(17)34-6/h7-9,11,13-15H,10,12H2,1-6H3
InChIKeyVXEVIOSVGKFWQZ-UHFFFAOYSA-N
MW483.52 g/mol
LogP5.47
Rot. Bonds7

About 5,7-dimethoxy-3',3'-dimethyl-1'-(3-methylbutyl)-5',6-dinitrospiro[chromene-2,2'-indole]

5,7-dimethoxy-3',3'-dimethyl-1'-(3-methylbutyl)-5',6-dinitrospiro[chromene-2,2'-indole] (PubChem CID 19083773) has the molecular formula C25H29N3O7 and a molecular weight of 483.52 g/mol. Its IUPAC name is 5,7-dimethoxy-3',3'-dimethyl-1'-(3-methylbutyl)-5',6-dinitrospiro[chromene-2,2'-indole].

Molecular Properties

Compound Name5,7-dimethoxy-3',3'-dimethyl-1'-(3-methylbutyl)-5',6-dinitrospiro[chromene-2,2'-indole]
PubChem CID19083773
Molecular FormulaC25H29N3O7
Molecular Weight483.52 g/mol
Exact Mass483.20
IUPAC Name5,7-dimethoxy-3',3'-dimethyl-1'-(3-methylbutyl)-5',6-dinitrospiro[chromene-2,2'-indole]
SMILESCOc1cc2c(c(OC)c1[N+](=O)[O-])C=CC1(O2)N(CCC(C)C)c2ccc([N+](=O)[O-])cc2C1(C)C
InChIInChI=1S/C25H29N3O7/c1-15(2)10-12-26-19-8-7-16(27(29)30)13-18(19)24(3,4)25(26)11-9-17-20(35-25)14-21(33-5)22(28(31)32)23(17)34-6/h7-9,11,13-15H,10,12H2,1-6H3
InChIKeyVXEVIOSVGKFWQZ-UHFFFAOYSA-N
XLogP5.47
TPSA117.21 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500483.52
LogP ≤ 55.47
H-Bond Donors ≤ 50
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

7'-chloro-5,7-dimethoxy-1',3',3'-trimethyl-6-nitrospiro[chromene-2,2'-indole]
CID 19083872
8-methoxy-1',3',3'-trimethyl-5,5',6-trinitrospiro[chromene-2,2'-indole]
CID 19084033
1'-butyl-5'-methoxy-3',3'-dimethyl-6-nitrospiro[chromene-2,2'-indole]
CID 138621040
5,7-dimethoxy-1',3',3'-trimethyl-6-nitro-4',6',7'-triphenylspiro[chromene-2,2'-indole]
CID 19084426
2-(8-bromo-3',3'-dimethyl-5',6-dinitrospiro[chromene-2,2'-indole]-1'-yl)ethanol
CID 3104860
2-(5'-methoxy-3',3'-dimethyl-6-nitrospiro[chromene-2,2'-indole]-1'-yl)ethyl 2-chloroacetate
CID 101435752
1',3',3'-trimethyl-5'-nitrospiro[chromene-2,2'-indole]
CID 3007719
1'-(3-iodopropyl)-8-methoxy-3',3'-dimethyl-6-nitrospiro[chromene-2,2'-indole]
CID 46209963
7-methoxy-1',3',3',5'-tetramethyl-6-nitrospiro[chromene-2,2'-indole]
CID 19084028
2-(3',3',5'-trimethyl-6-nitrospiro[chromene-2,2'-indole]-1'-yl)acetamide
CID 4031054
(3S)-3',3'-dimethyl-8-nitro-1'-phenylspiro[benzo[f]chromene-3,2'-indole]
CID 7230761
1',3',3'-trimethyl-6-nitrospiro[chromene-2,2'-indole]-5'-ol
CID 14766372

Frequently Asked Questions

What is the IUPAC name of 5,7-dimethoxy-3',3'-dimethyl-1'-(3-methylbutyl)-5',6-dinitrospiro[chromene-2,2'-indole]?
The IUPAC name of 5,7-dimethoxy-3',3'-dimethyl-1'-(3-methylbutyl)-5',6-dinitrospiro[chromene-2,2'-indole] (CID 19083773) is 5,7-dimethoxy-3',3'-dimethyl-1'-(3-methylbutyl)-5',6-dinitrospiro[chromene-2,2'-indole].
What is the SMILES notation for 5,7-dimethoxy-3',3'-dimethyl-1'-(3-methylbutyl)-5',6-dinitrospiro[chromene-2,2'-indole]?
The canonical SMILES for 5,7-dimethoxy-3',3'-dimethyl-1'-(3-methylbutyl)-5',6-dinitrospiro[chromene-2,2'-indole] is COc1cc2c(c(OC)c1[N+](=O)[O-])C=CC1(O2)N(CCC(C)C)c2ccc([N+](=O)[O-])cc2C1(C)C.
What is the InChIKey of 5,7-dimethoxy-3',3'-dimethyl-1'-(3-methylbutyl)-5',6-dinitrospiro[chromene-2,2'-indole]?
The InChIKey is VXEVIOSVGKFWQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29N3O7/c1-15(2)10-12-26-19-8-7-16(27(29)30)13-18(19)24(3,4)25(26)11-9-17-20(35-25)14-21(33-5)22(28(31)32)23(17)34-6/h7-9,11,13-15H,10,12H2,1-6H3.
What are the key properties of 5,7-dimethoxy-3',3'-dimethyl-1'-(3-methylbutyl)-5',6-dinitrospiro[chromene-2,2'-indole]?
5,7-dimethoxy-3',3'-dimethyl-1'-(3-methylbutyl)-5',6-dinitrospiro[chromene-2,2'-indole] has a molecular weight of 483.52 g/mol, XLogP of 5.47, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5,7-dimethoxy-3',3'-dimethyl-1'-(3-methylbutyl)-5',6-dinitrospiro[chromene-2,2'-indole] is sourced from PubChem (CID 19083773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).