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

C28H30N2O3 — CID 101356808

IUPAC4-but-3-enyl-2-[(4-methoxyphenyl)methyl]-10-methyl-3-prop-2-enyl-3,4-dihydroazepino[3,4-b]indole-1,5-dione
SMILESC=CCCC1C(=O)c2c(n(C)c3ccccc23)C(=O)N(Cc2ccc(OC)cc2)C1CC=C
InChIInChI=1S/C28H30N2O3/c1-5-7-11-22-24(10-6-2)30(18-19-14-16-20(33-4)17-15-19)28(32)26-25(27(22)31)21-12-8-9-13-23(21)29(26)3/h5-6,8-9,12-17,22,24H,1-2,7,10-11,18H2,3-4H3
InChIKeySHCDAYPSLYFQJS-UHFFFAOYSA-N
MW442.56 g/mol
LogP5.55
Rot. Bonds8

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

4-but-3-enyl-2-[(4-methoxyphenyl)methyl]-10-methyl-3-prop-2-enyl-3,4-dihydroazepino[3,4-b]indole-1,5-dione (PubChem CID 101356808) has the molecular formula C28H30N2O3 and a molecular weight of 442.56 g/mol. Its IUPAC name is 4-but-3-enyl-2-[(4-methoxyphenyl)methyl]-10-methyl-3-prop-2-enyl-3,4-dihydroazepino[3,4-b]indole-1,5-dione.

Molecular Properties

Compound Name4-but-3-enyl-2-[(4-methoxyphenyl)methyl]-10-methyl-3-prop-2-enyl-3,4-dihydroazepino[3,4-b]indole-1,5-dione
PubChem CID101356808
Molecular FormulaC28H30N2O3
Molecular Weight442.56 g/mol
Exact Mass442.23
IUPAC Name4-but-3-enyl-2-[(4-methoxyphenyl)methyl]-10-methyl-3-prop-2-enyl-3,4-dihydroazepino[3,4-b]indole-1,5-dione
SMILESC=CCCC1C(=O)c2c(n(C)c3ccccc23)C(=O)N(Cc2ccc(OC)cc2)C1CC=C
InChIInChI=1S/C28H30N2O3/c1-5-7-11-22-24(10-6-2)30(18-19-14-16-20(33-4)17-15-19)28(32)26-25(27(22)31)21-12-8-9-13-23(21)29(26)3/h5-6,8-9,12-17,22,24H,1-2,7,10-11,18H2,3-4H3
InChIKeySHCDAYPSLYFQJS-UHFFFAOYSA-N
XLogP5.55
TPSA51.54 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.56
LogP ≤ 55.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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

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Related Compounds

2-[(4-methoxyphenyl)methyl]-10-methyl-4-prop-2-enyl-3,4-dihydroazepino[3,4-b]indole-1,5-dione
CID 101356806
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-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
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]-5-prop-2-enylpyrrolidin-2-one
CID 102168019
(3R,4S)-3-ethenyl-1-[(4-methoxyphenyl)methyl]-4-phenylazetidin-2-one
CID 10266407
(5S,6S)-5-[tert-butyl(dimethyl)silyl]oxy-1-[(4-methoxyphenyl)methyl]-6-prop-2-enylpiperidin-2-one
CID 11234665
(3R,4S,5S)-1-[(4-methoxyphenyl)methyl]-5-pent-4-enyl-3,4-bis[tri(propan-2-yl)silyloxy]pyrrolidin-2-one
CID 11227357
1-but-3-enyl-4-[(4-methoxyphenyl)methyl]pyrazine-2,3-dione
CID 163351485
(4R)-4-ethenyl-2-[(4-methoxyphenyl)methyl]-3,4-dihydropyrazino[1,2-a]indol-1-one
CID 134959095
9-[(4-methoxyphenyl)methyl]-2,3-dihydro-1H-carbazol-4-one
CID 10017977

Frequently Asked Questions

What is the IUPAC name of 4-but-3-enyl-2-[(4-methoxyphenyl)methyl]-10-methyl-3-prop-2-enyl-3,4-dihydroazepino[3,4-b]indole-1,5-dione?
The IUPAC name of 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) is 4-but-3-enyl-2-[(4-methoxyphenyl)methyl]-10-methyl-3-prop-2-enyl-3,4-dihydroazepino[3,4-b]indole-1,5-dione.
What is the SMILES notation for 4-but-3-enyl-2-[(4-methoxyphenyl)methyl]-10-methyl-3-prop-2-enyl-3,4-dihydroazepino[3,4-b]indole-1,5-dione?
The canonical SMILES for 4-but-3-enyl-2-[(4-methoxyphenyl)methyl]-10-methyl-3-prop-2-enyl-3,4-dihydroazepino[3,4-b]indole-1,5-dione is C=CCCC1C(=O)c2c(n(C)c3ccccc23)C(=O)N(Cc2ccc(OC)cc2)C1CC=C.
What is the InChIKey of 4-but-3-enyl-2-[(4-methoxyphenyl)methyl]-10-methyl-3-prop-2-enyl-3,4-dihydroazepino[3,4-b]indole-1,5-dione?
The InChIKey is SHCDAYPSLYFQJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30N2O3/c1-5-7-11-22-24(10-6-2)30(18-19-14-16-20(33-4)17-15-19)28(32)26-25(27(22)31)21-12-8-9-13-23(21)29(26)3/h5-6,8-9,12-17,22,24H,1-2,7,10-11,18H2,3-4H3.
What are the key properties of 4-but-3-enyl-2-[(4-methoxyphenyl)methyl]-10-methyl-3-prop-2-enyl-3,4-dihydroazepino[3,4-b]indole-1,5-dione?
4-but-3-enyl-2-[(4-methoxyphenyl)methyl]-10-methyl-3-prop-2-enyl-3,4-dihydroazepino[3,4-b]indole-1,5-dione has a molecular weight of 442.56 g/mol, XLogP of 5.55, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-but-3-enyl-2-[(4-methoxyphenyl)methyl]-10-methyl-3-prop-2-enyl-3,4-dihydroazepino[3,4-b]indole-1,5-dione is sourced from PubChem (CID 101356808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).