2-[(4-methoxyphenyl)methyl]-10-methyl-4-prop-2-enyl-3,4-dihydroazepino[3,4-b]indole-1,5-dione

C24H24N2O3 — CID 101356806

IUPAC2-[(4-methoxyphenyl)methyl]-10-methyl-4-prop-2-enyl-3,4-dihydroazepino[3,4-b]indole-1,5-dione
SMILESC=CCC1CN(Cc2ccc(OC)cc2)C(=O)c2c(c3ccccc3n2C)C1=O
InChIInChI=1S/C24H24N2O3/c1-4-7-17-15-26(14-16-10-12-18(29-3)13-11-16)24(28)22-21(23(17)27)19-8-5-6-9-20(19)25(22)2/h4-6,8-13,17H,1,7,14-15H2,2-3H3
InChIKeyNUOANIAGCWDNCR-UHFFFAOYSA-N
MW388.47 g/mol
LogP4.22
Rot. Bonds5

About 2-[(4-methoxyphenyl)methyl]-10-methyl-4-prop-2-enyl-3,4-dihydroazepino[3,4-b]indole-1,5-dione

2-[(4-methoxyphenyl)methyl]-10-methyl-4-prop-2-enyl-3,4-dihydroazepino[3,4-b]indole-1,5-dione (PubChem CID 101356806) has the molecular formula C24H24N2O3 and a molecular weight of 388.47 g/mol. Its IUPAC name is 2-[(4-methoxyphenyl)methyl]-10-methyl-4-prop-2-enyl-3,4-dihydroazepino[3,4-b]indole-1,5-dione.

Molecular Properties

Compound Name2-[(4-methoxyphenyl)methyl]-10-methyl-4-prop-2-enyl-3,4-dihydroazepino[3,4-b]indole-1,5-dione
PubChem CID101356806
Molecular FormulaC24H24N2O3
Molecular Weight388.47 g/mol
Exact Mass388.18
IUPAC Name2-[(4-methoxyphenyl)methyl]-10-methyl-4-prop-2-enyl-3,4-dihydroazepino[3,4-b]indole-1,5-dione
SMILESC=CCC1CN(Cc2ccc(OC)cc2)C(=O)c2c(c3ccccc3n2C)C1=O
InChIInChI=1S/C24H24N2O3/c1-4-7-17-15-26(14-16-10-12-18(29-3)13-11-16)24(28)22-21(23(17)27)19-8-5-6-9-20(19)25(22)2/h4-6,8-13,17H,1,7,14-15H2,2-3H3
InChIKeyNUOANIAGCWDNCR-UHFFFAOYSA-N
XLogP4.22
TPSA51.54 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.47
LogP ≤ 54.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

4-hex-5-enyl-2-[(4-methoxyphenyl)methyl]-10-methyl-3,4-dihydroazepino[3,4-b]indole-1,5-dione
CID 170859851
4-but-3-enyl-2-[(4-methoxyphenyl)methyl]-10-methyl-3-prop-2-enyl-3,4-dihydroazepino[3,4-b]indole-1,5-dione
CID 101356808
4-but-3-enyl-2-[(4-methoxyphenyl)methyl]-10-methyl-4-prop-2-enyl-3H-azepino[3,4-b]indole-1,5-dione
CID 101356800
4-bromo-2-but-3-enyl-10-methyl-3,4-dihydroazepino[3,4-b]indole-1,5-dione
CID 170859951
(4R)-4-ethenyl-2-[(4-methoxyphenyl)methyl]-3,4-dihydropyrazino[1,2-a]indol-1-one
CID 134959095
9-[(4-methoxyphenyl)methyl]-1-prop-2-enyl-1,2,3,4-tetrahydrocarbazole
CID 102361610
3-[[bis(prop-2-enyl)amino]methyl]-9-methyl-2,3-dihydro-1H-carbazol-4-one
CID 69364834
8-ethenyl-3-[(4-methoxyphenyl)methyl]-16-methyl-6-oxa-3,16-diazatetracyclo[7.7.0.02,5.010,15]hexadeca-1(9),10,12,14-tetraen-4-one
CID 122218652
1-[(4-methoxyphenyl)methyl]-4-(1-methylbenzimidazol-2-yl)pyrrolidin-2-one
CID 17005532
1-[(4-methoxyphenyl)methyl]-5-prop-2-enylpyrrolidin-2-one
CID 102168019
1-[(4-methoxyphenyl)methyl]-5-oxo-4-phenylpyrrolidine-3-carbaldehyde
CID 138523430
3-diazo-1-[(4-methoxyphenyl)methyl]-4-phenylpyrrolidin-2-one
CID 167436856

Frequently Asked Questions

What is the IUPAC name of 2-[(4-methoxyphenyl)methyl]-10-methyl-4-prop-2-enyl-3,4-dihydroazepino[3,4-b]indole-1,5-dione?
The IUPAC name of 2-[(4-methoxyphenyl)methyl]-10-methyl-4-prop-2-enyl-3,4-dihydroazepino[3,4-b]indole-1,5-dione (CID 101356806) is 2-[(4-methoxyphenyl)methyl]-10-methyl-4-prop-2-enyl-3,4-dihydroazepino[3,4-b]indole-1,5-dione.
What is the SMILES notation for 2-[(4-methoxyphenyl)methyl]-10-methyl-4-prop-2-enyl-3,4-dihydroazepino[3,4-b]indole-1,5-dione?
The canonical SMILES for 2-[(4-methoxyphenyl)methyl]-10-methyl-4-prop-2-enyl-3,4-dihydroazepino[3,4-b]indole-1,5-dione is C=CCC1CN(Cc2ccc(OC)cc2)C(=O)c2c(c3ccccc3n2C)C1=O.
What is the InChIKey of 2-[(4-methoxyphenyl)methyl]-10-methyl-4-prop-2-enyl-3,4-dihydroazepino[3,4-b]indole-1,5-dione?
The InChIKey is NUOANIAGCWDNCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24N2O3/c1-4-7-17-15-26(14-16-10-12-18(29-3)13-11-16)24(28)22-21(23(17)27)19-8-5-6-9-20(19)25(22)2/h4-6,8-13,17H,1,7,14-15H2,2-3H3.
What are the key properties of 2-[(4-methoxyphenyl)methyl]-10-methyl-4-prop-2-enyl-3,4-dihydroazepino[3,4-b]indole-1,5-dione?
2-[(4-methoxyphenyl)methyl]-10-methyl-4-prop-2-enyl-3,4-dihydroazepino[3,4-b]indole-1,5-dione has a molecular weight of 388.47 g/mol, XLogP of 4.22, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-methoxyphenyl)methyl]-10-methyl-4-prop-2-enyl-3,4-dihydroazepino[3,4-b]indole-1,5-dione is sourced from PubChem (CID 101356806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).