3',3'-dimethyl-6-nitro-1'-phenyl-8-prop-2-enylspiro[chromene-2,2'-indole]

C27H24N2O3 — CID 4033545

IUPAC3',3'-dimethyl-6-nitro-1'-phenyl-8-prop-2-enylspiro[chromene-2,2'-indole]
SMILESC=CCc1cc([N+](=O)[O-])cc2c1OC1(C=C2)N(c2ccccc2)c2ccccc2C1(C)C
InChIInChI=1S/C27H24N2O3/c1-4-10-19-17-22(29(30)31)18-20-15-16-27(32-25(19)20)26(2,3)23-13-8-9-14-24(23)28(27)21-11-6-5-7-12-21/h4-9,11-18H,1,10H2,2-3H3
InChIKeyQDTRJXUHJWEZGQ-UHFFFAOYSA-N
MW424.50 g/mol
LogP6.55
Rot. Bonds4

About 3',3'-dimethyl-6-nitro-1'-phenyl-8-prop-2-enylspiro[chromene-2,2'-indole]

3',3'-dimethyl-6-nitro-1'-phenyl-8-prop-2-enylspiro[chromene-2,2'-indole] (PubChem CID 4033545) has the molecular formula C27H24N2O3 and a molecular weight of 424.50 g/mol. Its IUPAC name is 3',3'-dimethyl-6-nitro-1'-phenyl-8-prop-2-enylspiro[chromene-2,2'-indole].

Molecular Properties

Compound Name3',3'-dimethyl-6-nitro-1'-phenyl-8-prop-2-enylspiro[chromene-2,2'-indole]
PubChem CID4033545
Molecular FormulaC27H24N2O3
Molecular Weight424.50 g/mol
Exact Mass424.18
IUPAC Name3',3'-dimethyl-6-nitro-1'-phenyl-8-prop-2-enylspiro[chromene-2,2'-indole]
SMILESC=CCc1cc([N+](=O)[O-])cc2c1OC1(C=C2)N(c2ccccc2)c2ccccc2C1(C)C
InChIInChI=1S/C27H24N2O3/c1-4-10-19-17-22(29(30)31)18-20-15-16-27(32-25(19)20)26(2,3)23-13-8-9-14-24(23)28(27)21-11-6-5-7-12-21/h4-9,11-18H,1,10H2,2-3H3
InChIKeyQDTRJXUHJWEZGQ-UHFFFAOYSA-N
XLogP6.55
TPSA55.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500424.50
LogP ≤ 56.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', '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

CID 99766
CID 99766
CID 85986
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CID 99765
CID 99765
CID 89289
CID 89289
CID 99764
CID 99764
CID 107628
CID 107628
CID 3316951
CID 3316951
CID 4252488
CID 4252488
CID 3007719
CID 3007719
CID 3007720
CID 3007720
CID 3007721
CID 3007721
CID 194005
CID 194005

Frequently Asked Questions

What is the IUPAC name of 3',3'-dimethyl-6-nitro-1'-phenyl-8-prop-2-enylspiro[chromene-2,2'-indole]?
The IUPAC name of 3',3'-dimethyl-6-nitro-1'-phenyl-8-prop-2-enylspiro[chromene-2,2'-indole] (CID 4033545) is 3',3'-dimethyl-6-nitro-1'-phenyl-8-prop-2-enylspiro[chromene-2,2'-indole].
What is the SMILES notation for 3',3'-dimethyl-6-nitro-1'-phenyl-8-prop-2-enylspiro[chromene-2,2'-indole]?
The canonical SMILES for 3',3'-dimethyl-6-nitro-1'-phenyl-8-prop-2-enylspiro[chromene-2,2'-indole] is C=CCc1cc([N+](=O)[O-])cc2c1OC1(C=C2)N(c2ccccc2)c2ccccc2C1(C)C.
What is the InChIKey of 3',3'-dimethyl-6-nitro-1'-phenyl-8-prop-2-enylspiro[chromene-2,2'-indole]?
The InChIKey is QDTRJXUHJWEZGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24N2O3/c1-4-10-19-17-22(29(30)31)18-20-15-16-27(32-25(19)20)26(2,3)23-13-8-9-14-24(23)28(27)21-11-6-5-7-12-21/h4-9,11-18H,1,10H2,2-3H3.
What are the key properties of 3',3'-dimethyl-6-nitro-1'-phenyl-8-prop-2-enylspiro[chromene-2,2'-indole]?
3',3'-dimethyl-6-nitro-1'-phenyl-8-prop-2-enylspiro[chromene-2,2'-indole] has a molecular weight of 424.50 g/mol, XLogP of 6.55, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3',3'-dimethyl-6-nitro-1'-phenyl-8-prop-2-enylspiro[chromene-2,2'-indole] is sourced from PubChem (CID 4033545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).