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

C28H30N2O3 — CID 101356800

IUPAC4-but-3-enyl-2-[(4-methoxyphenyl)methyl]-10-methyl-4-prop-2-enyl-3H-azepino[3,4-b]indole-1,5-dione
SMILESC=CCCC1(CC=C)CN(Cc2ccc(OC)cc2)C(=O)c2c(c3ccccc3n2C)C1=O
InChIInChI=1S/C28H30N2O3/c1-5-7-17-28(16-6-2)19-30(18-20-12-14-21(33-4)15-13-20)27(32)25-24(26(28)31)22-10-8-9-11-23(22)29(25)3/h5-6,8-15H,1-2,7,16-19H2,3-4H3
InChIKeyMBAYNBYYPYYNPK-UHFFFAOYSA-N
MW442.56 g/mol
LogP5.55
Rot. Bonds8

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

4-but-3-enyl-2-[(4-methoxyphenyl)methyl]-10-methyl-4-prop-2-enyl-3H-azepino[3,4-b]indole-1,5-dione (PubChem CID 101356800) 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-4-prop-2-enyl-3H-azepino[3,4-b]indole-1,5-dione.

Molecular Properties

Compound Name4-but-3-enyl-2-[(4-methoxyphenyl)methyl]-10-methyl-4-prop-2-enyl-3H-azepino[3,4-b]indole-1,5-dione
PubChem CID101356800
Molecular FormulaC28H30N2O3
Molecular Weight442.56 g/mol
Exact Mass442.23
IUPAC Name4-but-3-enyl-2-[(4-methoxyphenyl)methyl]-10-methyl-4-prop-2-enyl-3H-azepino[3,4-b]indole-1,5-dione
SMILESC=CCCC1(CC=C)CN(Cc2ccc(OC)cc2)C(=O)c2c(c3ccccc3n2C)C1=O
InChIInChI=1S/C28H30N2O3/c1-5-7-17-28(16-6-2)19-30(18-20-12-14-21(33-4)15-13-20)27(32)25-24(26(28)31)22-10-8-9-11-23(22)29(25)3/h5-6,8-15H,1-2,7,16-19H2,3-4H3
InChIKeyMBAYNBYYPYYNPK-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'}

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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
2-[(4-methoxyphenyl)methyl]-10-methyl-4-prop-2-enyl-3,4-dihydroazepino[3,4-b]indole-1,5-dione
CID 101356806
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-bromo-2-but-3-enyl-10-methyl-3,4-dihydroazepino[3,4-b]indole-1,5-dione
CID 170859951
1-but-3-enyl-4-[(4-methoxyphenyl)methyl]pyrazine-2,3-dione
CID 163351485
9-[(4-methoxyphenyl)methyl]-2,3-dihydro-1H-carbazol-4-one
CID 10017977
(4R)-4-ethenyl-2-[(4-methoxyphenyl)methyl]-3,4-dihydropyrazino[1,2-a]indol-1-one
CID 134959095
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
(15S,18S)-4-[(4-methoxyphenyl)methyl]-4,14,19-triazaoctacyclo[12.11.2.115,18.02,6.07,27.08,13.019,26.020,25]octacosa-1,6,8,10,12,20,22,24,26-nonaen-3-one
CID 173497095
6-but-3-enyl-1-[(4-methoxyphenyl)methyl]-2H-pyridine
CID 175998832
5,5-bis(ethenyl)-8-[(4-methoxyphenyl)methyl]-3-prop-2-enyl-1,2,6,7-tetrahydroazonino[5,4-b]indol-4-one
CID 134963062
1,4-bis[(4-methoxyphenyl)methyl]-3-methylidenepiperazine-2,5-dione
CID 91314471

Frequently Asked Questions

What is the IUPAC name of 4-but-3-enyl-2-[(4-methoxyphenyl)methyl]-10-methyl-4-prop-2-enyl-3H-azepino[3,4-b]indole-1,5-dione?
The IUPAC name of 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) is 4-but-3-enyl-2-[(4-methoxyphenyl)methyl]-10-methyl-4-prop-2-enyl-3H-azepino[3,4-b]indole-1,5-dione.
What is the SMILES notation for 4-but-3-enyl-2-[(4-methoxyphenyl)methyl]-10-methyl-4-prop-2-enyl-3H-azepino[3,4-b]indole-1,5-dione?
The canonical SMILES for 4-but-3-enyl-2-[(4-methoxyphenyl)methyl]-10-methyl-4-prop-2-enyl-3H-azepino[3,4-b]indole-1,5-dione is C=CCCC1(CC=C)CN(Cc2ccc(OC)cc2)C(=O)c2c(c3ccccc3n2C)C1=O.
What is the InChIKey of 4-but-3-enyl-2-[(4-methoxyphenyl)methyl]-10-methyl-4-prop-2-enyl-3H-azepino[3,4-b]indole-1,5-dione?
The InChIKey is MBAYNBYYPYYNPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30N2O3/c1-5-7-17-28(16-6-2)19-30(18-20-12-14-21(33-4)15-13-20)27(32)25-24(26(28)31)22-10-8-9-11-23(22)29(25)3/h5-6,8-15H,1-2,7,16-19H2,3-4H3.
What are the key properties of 4-but-3-enyl-2-[(4-methoxyphenyl)methyl]-10-methyl-4-prop-2-enyl-3H-azepino[3,4-b]indole-1,5-dione?
4-but-3-enyl-2-[(4-methoxyphenyl)methyl]-10-methyl-4-prop-2-enyl-3H-azepino[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-4-prop-2-enyl-3H-azepino[3,4-b]indole-1,5-dione is sourced from PubChem (CID 101356800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).