4-[(E)-2-(4-methoxy-6,6-dimethyl-2-nitro-12H-indolo[2,1-b][1,3]benzoxazin-5a-yl)ethenyl]-N,N-dimethylaniline

C28H29N3O4 — CID 164669003

IUPAC4-[(E)-2-(4-methoxy-6,6-dimethyl-2-nitro-12H-indolo[2,1-b][1,3]benzoxazin-5a-yl)ethenyl]-N,N-dimethylaniline
SMILESCOc1cc([N+](=O)[O-])cc2c1OC1(/C=C/c3ccc(N(C)C)cc3)N(C2)c2ccccc2C1(C)C
InChIInChI=1S/C28H29N3O4/c1-27(2)23-8-6-7-9-24(23)30-18-20-16-22(31(32)33)17-25(34-5)26(20)35-28(27,30)15-14-19-10-12-21(13-11-19)29(3)4/h6-17H,18H2,1-5H3/b15-14+
InChIKeyATZXSVQYIOCWJM-CCEZHUSRSA-N
MW471.56 g/mol
LogP5.77
Rot. Bonds5

About 4-[(E)-2-(4-methoxy-6,6-dimethyl-2-nitro-12H-indolo[2,1-b][1,3]benzoxazin-5a-yl)ethenyl]-N,N-dimethylaniline

4-[(E)-2-(4-methoxy-6,6-dimethyl-2-nitro-12H-indolo[2,1-b][1,3]benzoxazin-5a-yl)ethenyl]-N,N-dimethylaniline (PubChem CID 164669003) has the molecular formula C28H29N3O4 and a molecular weight of 471.56 g/mol. Its IUPAC name is 4-[(E)-2-(4-methoxy-6,6-dimethyl-2-nitro-12H-indolo[2,1-b][1,3]benzoxazin-5a-yl)ethenyl]-N,N-dimethylaniline.

Molecular Properties

Compound Name4-[(E)-2-(4-methoxy-6,6-dimethyl-2-nitro-12H-indolo[2,1-b][1,3]benzoxazin-5a-yl)ethenyl]-N,N-dimethylaniline
PubChem CID164669003
Molecular FormulaC28H29N3O4
Molecular Weight471.56 g/mol
Exact Mass471.22
IUPAC Name4-[(E)-2-(4-methoxy-6,6-dimethyl-2-nitro-12H-indolo[2,1-b][1,3]benzoxazin-5a-yl)ethenyl]-N,N-dimethylaniline
SMILESCOc1cc([N+](=O)[O-])cc2c1OC1(/C=C/c3ccc(N(C)C)cc3)N(C2)c2ccccc2C1(C)C
InChIInChI=1S/C28H29N3O4/c1-27(2)23-8-6-7-9-24(23)30-18-20-16-22(31(32)33)17-25(34-5)26(20)35-28(27,30)15-14-19-10-12-21(13-11-19)29(3)4/h6-17H,18H2,1-5H3/b15-14+
InChIKeyATZXSVQYIOCWJM-CCEZHUSRSA-N
XLogP5.77
TPSA68.08 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500471.56
LogP ≤ 55.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 4-[(E)-2-(4-methoxy-6,6-dimethyl-2-nitro-12H-indolo[2,1-b][1,3]benzoxazin-5a-yl)ethenyl]-N,N-dimethylaniline with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-[(E)-2-(4,4-dimethyl-1,2-dihydro-[1,3]oxazolo[3,2-a]indol-3a-yl)ethenyl]-N,N-dimethylaniline
CID 54569448
4-[(E)-2-(10,10-dimethyl-3,4-dihydro-2H-[1,3]oxazino[3,2-a]indol-10a-yl)ethenyl]-N,N-dimethylaniline
CID 14245910
N,N-dimethyl-4-[(E)-2-(1',3',3'-trimethyl-8-nitrospiro[chromene-2,2'-indole]-6-yl)ethenyl]aniline
CID 16750875
5a,6,6-trimethyl-2-nitro-4-phenyl-12H-indolo[2,1-b][1,3]benzoxazine
CID 102223161
1'-[(4-fluorophenyl)methyl]-8-methoxy-3',3'-dimethyl-6-nitrospiro[3,4-dihydrochromene-2,2'-indole]
CID 70831321
4-[(E)-2-(2-methoxy-1,3,3-trimethylindol-2-yl)ethenyl]-N,N-dimethylaniline
CID 143745989
3a-[2-[4-(dimethylamino)phenyl]ethenyl]-4-(2-hydroxyethyl)-4-methyl-1H-[1,3]oxazolo[3,2-a]indol-2-one
CID 68564213
8-methoxy-3',3'-dimethyl-6-nitro-1'-(3-phenylprop-2-enyl)spiro[chromene-2,2'-indole]
CID 72537120
5a,6,6-trimethyl-2-nitro-8-[2-[4-(2-phenylethenyl)phenyl]ethenyl]-12H-indolo[2,1-b][1,3]benzoxazine
CID 90895737
4-[(E)-2-(6-methoxy-4,4-dimethyl-1,2-dihydro-[1,3]oxazolo[3,2-a]indol-3a-yl)ethenyl]-N,N-dimethylaniline
CID 68568181
8-methoxy-3',3'-dimethyl-6-nitro-1'-propan-2-ylspiro[chromene-2,2'-indole]
CID 14694039
4-[(E)-2-(4,4-dimethyl-6-methylsulfonyl-1,2-dihydro-[1,3]oxazolo[3,2-a]indol-3a-yl)ethenyl]-N,N-dimethylaniline
CID 68568894

Frequently Asked Questions

What is the IUPAC name of 4-[(E)-2-(4-methoxy-6,6-dimethyl-2-nitro-12H-indolo[2,1-b][1,3]benzoxazin-5a-yl)ethenyl]-N,N-dimethylaniline?
The IUPAC name of 4-[(E)-2-(4-methoxy-6,6-dimethyl-2-nitro-12H-indolo[2,1-b][1,3]benzoxazin-5a-yl)ethenyl]-N,N-dimethylaniline (CID 164669003) is 4-[(E)-2-(4-methoxy-6,6-dimethyl-2-nitro-12H-indolo[2,1-b][1,3]benzoxazin-5a-yl)ethenyl]-N,N-dimethylaniline.
What is the SMILES notation for 4-[(E)-2-(4-methoxy-6,6-dimethyl-2-nitro-12H-indolo[2,1-b][1,3]benzoxazin-5a-yl)ethenyl]-N,N-dimethylaniline?
The canonical SMILES for 4-[(E)-2-(4-methoxy-6,6-dimethyl-2-nitro-12H-indolo[2,1-b][1,3]benzoxazin-5a-yl)ethenyl]-N,N-dimethylaniline is COc1cc([N+](=O)[O-])cc2c1OC1(/C=C/c3ccc(N(C)C)cc3)N(C2)c2ccccc2C1(C)C.
What is the InChIKey of 4-[(E)-2-(4-methoxy-6,6-dimethyl-2-nitro-12H-indolo[2,1-b][1,3]benzoxazin-5a-yl)ethenyl]-N,N-dimethylaniline?
The InChIKey is ATZXSVQYIOCWJM-CCEZHUSRSA-N. The full InChI is InChI=1S/C28H29N3O4/c1-27(2)23-8-6-7-9-24(23)30-18-20-16-22(31(32)33)17-25(34-5)26(20)35-28(27,30)15-14-19-10-12-21(13-11-19)29(3)4/h6-17H,18H2,1-5H3/b15-14+.
What are the key properties of 4-[(E)-2-(4-methoxy-6,6-dimethyl-2-nitro-12H-indolo[2,1-b][1,3]benzoxazin-5a-yl)ethenyl]-N,N-dimethylaniline?
4-[(E)-2-(4-methoxy-6,6-dimethyl-2-nitro-12H-indolo[2,1-b][1,3]benzoxazin-5a-yl)ethenyl]-N,N-dimethylaniline has a molecular weight of 471.56 g/mol, XLogP of 5.77, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(E)-2-(4-methoxy-6,6-dimethyl-2-nitro-12H-indolo[2,1-b][1,3]benzoxazin-5a-yl)ethenyl]-N,N-dimethylaniline is sourced from PubChem (CID 164669003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).