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

C27H30N2O3 — CID 170859851

IUPAC4-hex-5-enyl-2-[(4-methoxyphenyl)methyl]-10-methyl-3,4-dihydroazepino[3,4-b]indole-1,5-dione
SMILESC=CCCCCC1CN(Cc2ccc(OC)cc2)C(=O)c2c(c3ccccc3n2C)C1=O
InChIInChI=1S/C27H30N2O3/c1-4-5-6-7-10-20-18-29(17-19-13-15-21(32-3)16-14-19)27(31)25-24(26(20)30)22-11-8-9-12-23(22)28(25)2/h4,8-9,11-16,20H,1,5-7,10,17-18H2,2-3H3
InChIKeyBJPWRSMKPKENIT-UHFFFAOYSA-N
MW430.55 g/mol
LogP5.39
Rot. Bonds8

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

4-hex-5-enyl-2-[(4-methoxyphenyl)methyl]-10-methyl-3,4-dihydroazepino[3,4-b]indole-1,5-dione (PubChem CID 170859851) has the molecular formula C27H30N2O3 and a molecular weight of 430.55 g/mol. Its IUPAC name is 4-hex-5-enyl-2-[(4-methoxyphenyl)methyl]-10-methyl-3,4-dihydroazepino[3,4-b]indole-1,5-dione.

Molecular Properties

Compound Name4-hex-5-enyl-2-[(4-methoxyphenyl)methyl]-10-methyl-3,4-dihydroazepino[3,4-b]indole-1,5-dione
PubChem CID170859851
Molecular FormulaC27H30N2O3
Molecular Weight430.55 g/mol
Exact Mass430.23
IUPAC Name4-hex-5-enyl-2-[(4-methoxyphenyl)methyl]-10-methyl-3,4-dihydroazepino[3,4-b]indole-1,5-dione
SMILESC=CCCCCC1CN(Cc2ccc(OC)cc2)C(=O)c2c(c3ccccc3n2C)C1=O
InChIInChI=1S/C27H30N2O3/c1-4-5-6-7-10-20-18-29(17-19-13-15-21(32-3)16-14-19)27(31)25-24(26(20)30)22-11-8-9-12-23(22)28(25)2/h4,8-9,11-16,20H,1,5-7,10,17-18H2,2-3H3
InChIKeyBJPWRSMKPKENIT-UHFFFAOYSA-N
XLogP5.39
TPSA51.54 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500430.55
LogP ≤ 55.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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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-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-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
(4R)-4-ethenyl-2-[(4-methoxyphenyl)methyl]-3,4-dihydropyrazino[1,2-a]indol-1-one
CID 134959095
(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
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
3-[[bis(prop-2-enyl)amino]methyl]-9-methyl-2,3-dihydro-1H-carbazol-4-one
CID 69364834
1-[(4-methoxyphenyl)methyl]-4-(1-methylbenzimidazol-2-yl)pyrrolidin-2-one
CID 17005532
(15R,17S,18R)-17-hydroxy-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 173497091
(16S)-4-[(4-methoxyphenyl)methyl]-16-(methylamino)-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-nonaene-3,5-dione
CID 58901485
(3R,4S,5S)-1-[(4-methoxyphenyl)methyl]-5-pent-4-enyl-3,4-bis[tri(propan-2-yl)silyloxy]pyrrolidin-2-one
CID 11227357

Frequently Asked Questions

What is the IUPAC name of 4-hex-5-enyl-2-[(4-methoxyphenyl)methyl]-10-methyl-3,4-dihydroazepino[3,4-b]indole-1,5-dione?
The IUPAC name of 4-hex-5-enyl-2-[(4-methoxyphenyl)methyl]-10-methyl-3,4-dihydroazepino[3,4-b]indole-1,5-dione (CID 170859851) is 4-hex-5-enyl-2-[(4-methoxyphenyl)methyl]-10-methyl-3,4-dihydroazepino[3,4-b]indole-1,5-dione.
What is the SMILES notation for 4-hex-5-enyl-2-[(4-methoxyphenyl)methyl]-10-methyl-3,4-dihydroazepino[3,4-b]indole-1,5-dione?
The canonical SMILES for 4-hex-5-enyl-2-[(4-methoxyphenyl)methyl]-10-methyl-3,4-dihydroazepino[3,4-b]indole-1,5-dione is C=CCCCCC1CN(Cc2ccc(OC)cc2)C(=O)c2c(c3ccccc3n2C)C1=O.
What is the InChIKey of 4-hex-5-enyl-2-[(4-methoxyphenyl)methyl]-10-methyl-3,4-dihydroazepino[3,4-b]indole-1,5-dione?
The InChIKey is BJPWRSMKPKENIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30N2O3/c1-4-5-6-7-10-20-18-29(17-19-13-15-21(32-3)16-14-19)27(31)25-24(26(20)30)22-11-8-9-12-23(22)28(25)2/h4,8-9,11-16,20H,1,5-7,10,17-18H2,2-3H3.
What are the key properties of 4-hex-5-enyl-2-[(4-methoxyphenyl)methyl]-10-methyl-3,4-dihydroazepino[3,4-b]indole-1,5-dione?
4-hex-5-enyl-2-[(4-methoxyphenyl)methyl]-10-methyl-3,4-dihydroazepino[3,4-b]indole-1,5-dione has a molecular weight of 430.55 g/mol, XLogP of 5.39, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hex-5-enyl-2-[(4-methoxyphenyl)methyl]-10-methyl-3,4-dihydroazepino[3,4-b]indole-1,5-dione is sourced from PubChem (CID 170859851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).