2-benzyl-3-(cyclohexen-1-yl)-5-(4-ethoxyphenyl)-4-iodo-5,10-dihydroazepino[3,4-b]indol-1-one

C33H31IN2O2 — CID 53474997

IUPAC2-benzyl-3-(cyclohexen-1-yl)-5-(4-ethoxyphenyl)-4-iodo-5,10-dihydroazepino[3,4-b]indol-1-one
SMILESCCOc1ccc(C2C(I)=C(C3=CCCCC3)N(Cc3ccccc3)C(=O)c3[nH]c4ccccc4c32)cc1
InChIInChI=1S/C33H31IN2O2/c1-2-38-25-19-17-23(18-20-25)28-29-26-15-9-10-16-27(26)35-31(29)33(37)36(21-22-11-5-3-6-12-22)32(30(28)34)24-13-7-4-8-14-24/h3,5-6,9-13,15-20,28,35H,2,4,7-8,14,21H2,1H3
InChIKeyYWVWHDPVKZOWQC-UHFFFAOYSA-N
MW614.53 g/mol
LogP8.50
Rot. Bonds6

About 2-benzyl-3-(cyclohexen-1-yl)-5-(4-ethoxyphenyl)-4-iodo-5,10-dihydroazepino[3,4-b]indol-1-one

2-benzyl-3-(cyclohexen-1-yl)-5-(4-ethoxyphenyl)-4-iodo-5,10-dihydroazepino[3,4-b]indol-1-one (PubChem CID 53474997) has the molecular formula C33H31IN2O2 and a molecular weight of 614.53 g/mol. Its IUPAC name is 2-benzyl-3-(cyclohexen-1-yl)-5-(4-ethoxyphenyl)-4-iodo-5,10-dihydroazepino[3,4-b]indol-1-one.

Molecular Properties

Compound Name2-benzyl-3-(cyclohexen-1-yl)-5-(4-ethoxyphenyl)-4-iodo-5,10-dihydroazepino[3,4-b]indol-1-one
PubChem CID53474997
Molecular FormulaC33H31IN2O2
Molecular Weight614.53 g/mol
Exact Mass614.14
IUPAC Name2-benzyl-3-(cyclohexen-1-yl)-5-(4-ethoxyphenyl)-4-iodo-5,10-dihydroazepino[3,4-b]indol-1-one
SMILESCCOc1ccc(C2C(I)=C(C3=CCCCC3)N(Cc3ccccc3)C(=O)c3[nH]c4ccccc4c32)cc1
InChIInChI=1S/C33H31IN2O2/c1-2-38-25-19-17-23(18-20-25)28-29-26-15-9-10-16-27(26)35-31(29)33(37)36(21-22-11-5-3-6-12-22)32(30(28)34)24-13-7-4-8-14-24/h3,5-6,9-13,15-20,28,35H,2,4,7-8,14,21H2,1H3
InChIKeyYWVWHDPVKZOWQC-UHFFFAOYSA-N
XLogP8.50
TPSA45.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500614.53
LogP ≤ 58.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

5-(4-chlorophenyl)-2-cyclopropyl-4-iodo-3-(4-methylphenyl)-5,10-dihydroazepino[3,4-b]indol-1-one
CID 53475181
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CID 122222668
2-[(4-ethoxyphenyl)methyl]-5,6,7,8-tetrahydro-4H-isoquinoline-1,3-dione
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CID 108661300
3-(4-ethoxyphenyl)-2-[(4-fluorophenyl)methyl]-1-oxo-3,4-dihydroisoquinoline-4-carboxylic acid
CID 126478646
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CID 113087361
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CID 4913640
2-benzyl-3-(4-ethoxyphenyl)-1-oxo-3,4-dihydroisoquinoline-4-carboxylic acid
CID 22334809
1-benzyl-3-(3,4-dihydro-2H-quinolin-1-yl)-4-(4-ethoxyphenyl)pyrrole-2,5-dione
CID 110546487
3-benzylsulfanyl-4-(4-ethoxyphenyl)-1-[(4-fluorophenyl)methyl]pyrrole-2,5-dione
CID 110546925
(1R,3R)-1-(4-ethoxyphenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylic acid
CID 883655
(3S)-2-benzyl-3-(2-methyl-1H-indol-3-yl)-3H-isoindol-1-one
CID 41031637

Frequently Asked Questions

What is the IUPAC name of 2-benzyl-3-(cyclohexen-1-yl)-5-(4-ethoxyphenyl)-4-iodo-5,10-dihydroazepino[3,4-b]indol-1-one?
The IUPAC name of 2-benzyl-3-(cyclohexen-1-yl)-5-(4-ethoxyphenyl)-4-iodo-5,10-dihydroazepino[3,4-b]indol-1-one (CID 53474997) is 2-benzyl-3-(cyclohexen-1-yl)-5-(4-ethoxyphenyl)-4-iodo-5,10-dihydroazepino[3,4-b]indol-1-one.
What is the SMILES notation for 2-benzyl-3-(cyclohexen-1-yl)-5-(4-ethoxyphenyl)-4-iodo-5,10-dihydroazepino[3,4-b]indol-1-one?
The canonical SMILES for 2-benzyl-3-(cyclohexen-1-yl)-5-(4-ethoxyphenyl)-4-iodo-5,10-dihydroazepino[3,4-b]indol-1-one is CCOc1ccc(C2C(I)=C(C3=CCCCC3)N(Cc3ccccc3)C(=O)c3[nH]c4ccccc4c32)cc1.
What is the InChIKey of 2-benzyl-3-(cyclohexen-1-yl)-5-(4-ethoxyphenyl)-4-iodo-5,10-dihydroazepino[3,4-b]indol-1-one?
The InChIKey is YWVWHDPVKZOWQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H31IN2O2/c1-2-38-25-19-17-23(18-20-25)28-29-26-15-9-10-16-27(26)35-31(29)33(37)36(21-22-11-5-3-6-12-22)32(30(28)34)24-13-7-4-8-14-24/h3,5-6,9-13,15-20,28,35H,2,4,7-8,14,21H2,1H3.
What are the key properties of 2-benzyl-3-(cyclohexen-1-yl)-5-(4-ethoxyphenyl)-4-iodo-5,10-dihydroazepino[3,4-b]indol-1-one?
2-benzyl-3-(cyclohexen-1-yl)-5-(4-ethoxyphenyl)-4-iodo-5,10-dihydroazepino[3,4-b]indol-1-one has a molecular weight of 614.53 g/mol, XLogP of 8.50, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzyl-3-(cyclohexen-1-yl)-5-(4-ethoxyphenyl)-4-iodo-5,10-dihydroazepino[3,4-b]indol-1-one is sourced from PubChem (CID 53474997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).