5-(4-chlorophenyl)-2-cyclopropyl-4-iodo-3-(4-methylphenyl)-5,10-dihydroazepino[3,4-b]indol-1-one

C28H22ClIN2O — CID 53475181

IUPAC5-(4-chlorophenyl)-2-cyclopropyl-4-iodo-3-(4-methylphenyl)-5,10-dihydroazepino[3,4-b]indol-1-one
SMILESCc1ccc(C2=C(I)C(c3ccc(Cl)cc3)c3c([nH]c4ccccc34)C(=O)N2C2CC2)cc1
InChIInChI=1S/C28H22ClIN2O/c1-16-6-8-18(9-7-16)27-25(30)23(17-10-12-19(29)13-11-17)24-21-4-2-3-5-22(21)31-26(24)28(33)32(27)20-14-15-20/h2-13,20,23,31H,14-15H2,1H3
InChIKeyRJBGEHFYBLETGF-UHFFFAOYSA-N
MW564.85 g/mol
LogP7.68
Rot. Bonds3

About 5-(4-chlorophenyl)-2-cyclopropyl-4-iodo-3-(4-methylphenyl)-5,10-dihydroazepino[3,4-b]indol-1-one

5-(4-chlorophenyl)-2-cyclopropyl-4-iodo-3-(4-methylphenyl)-5,10-dihydroazepino[3,4-b]indol-1-one (PubChem CID 53475181) has the molecular formula C28H22ClIN2O and a molecular weight of 564.85 g/mol. Its IUPAC name is 5-(4-chlorophenyl)-2-cyclopropyl-4-iodo-3-(4-methylphenyl)-5,10-dihydroazepino[3,4-b]indol-1-one.

Molecular Properties

Compound Name5-(4-chlorophenyl)-2-cyclopropyl-4-iodo-3-(4-methylphenyl)-5,10-dihydroazepino[3,4-b]indol-1-one
PubChem CID53475181
Molecular FormulaC28H22ClIN2O
Molecular Weight564.85 g/mol
Exact Mass564.05
IUPAC Name5-(4-chlorophenyl)-2-cyclopropyl-4-iodo-3-(4-methylphenyl)-5,10-dihydroazepino[3,4-b]indol-1-one
SMILESCc1ccc(C2=C(I)C(c3ccc(Cl)cc3)c3c([nH]c4ccccc34)C(=O)N2C2CC2)cc1
InChIInChI=1S/C28H22ClIN2O/c1-16-6-8-18(9-7-16)27-25(30)23(17-10-12-19(29)13-11-17)24-21-4-2-3-5-22(21)31-26(24)28(33)32(27)20-14-15-20/h2-13,20,23,31H,14-15H2,1H3
InChIKeyRJBGEHFYBLETGF-UHFFFAOYSA-N
XLogP7.68
TPSA36.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500564.85
LogP ≤ 57.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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

11,30-bis(4-methylphenyl)-3,19,22,38-tetrazanonacyclo[29.7.0.02,10.04,9.012,20.013,18.021,29.023,28.032,37]octatriaconta-1(31),2(10),4,6,8,12(20),13,15,17,21(29),23,25,27,32,34,36-hexadecaene
CID 139198359
11,30-bis(4-methylphenyl)-3,19,22,38-tetrazanonacyclo[29.7.0.02,10.04,9.012,20.013,18.021,29.023,28.032,37]octatriaconta-1(31),2(10),4,6,8,12(20),13,15,17,21(29),23,25,27,32,34,36-hexadecaene;methylsulfinylmethane
CID 139198358
2-benzyl-3-(cyclohexen-1-yl)-5-(4-ethoxyphenyl)-4-iodo-5,10-dihydroazepino[3,4-b]indol-1-one
CID 53474997
4-(4-chlorophenyl)-5-(4-methylphenyl)-3-phenyl-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 4639162
(3R)-3-[2-(4-methylphenyl)-1H-indol-3-yl]-2-propyl-3H-isoindol-1-one
CID 41066019
(2R,3R,4S)-4-(4-chlorophenyl)-3-methyl-1-(4-methylphenyl)sulfonyl-2,3,4,9-tetrahydropyrido[2,3-b]indol-2-ol
CID 166444043
2-(4-chlorophenyl)-3-[[4-(2,6-dichlorophenyl)piperidin-1-yl]methyl]-1H-indole
CID 11178875
(4S)-4-(4-chlorophenyl)-5-(4-fluorophenyl)-3-(4-methylphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 1382121
4-(4-chlorophenyl)-5-cyclopentyl-3-(4-methylphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 43856670
3-[(1R)-1-[2-(4-methylphenyl)-1H-indol-3-yl]-3-oxo-1H-isoindol-2-yl]propanamide
CID 40932220
(3R)-2-(2-hydroxyethyl)-3-[2-(4-methylphenyl)-1H-indol-3-yl]-3H-isoindol-1-one
CID 97038382
(3S)-2-butyl-3-[2-(4-methylphenyl)-1H-indol-3-yl]-3H-isoindol-1-one
CID 41031659

Frequently Asked Questions

What is the IUPAC name of 5-(4-chlorophenyl)-2-cyclopropyl-4-iodo-3-(4-methylphenyl)-5,10-dihydroazepino[3,4-b]indol-1-one?
The IUPAC name of 5-(4-chlorophenyl)-2-cyclopropyl-4-iodo-3-(4-methylphenyl)-5,10-dihydroazepino[3,4-b]indol-1-one (CID 53475181) is 5-(4-chlorophenyl)-2-cyclopropyl-4-iodo-3-(4-methylphenyl)-5,10-dihydroazepino[3,4-b]indol-1-one.
What is the SMILES notation for 5-(4-chlorophenyl)-2-cyclopropyl-4-iodo-3-(4-methylphenyl)-5,10-dihydroazepino[3,4-b]indol-1-one?
The canonical SMILES for 5-(4-chlorophenyl)-2-cyclopropyl-4-iodo-3-(4-methylphenyl)-5,10-dihydroazepino[3,4-b]indol-1-one is Cc1ccc(C2=C(I)C(c3ccc(Cl)cc3)c3c([nH]c4ccccc34)C(=O)N2C2CC2)cc1.
What is the InChIKey of 5-(4-chlorophenyl)-2-cyclopropyl-4-iodo-3-(4-methylphenyl)-5,10-dihydroazepino[3,4-b]indol-1-one?
The InChIKey is RJBGEHFYBLETGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H22ClIN2O/c1-16-6-8-18(9-7-16)27-25(30)23(17-10-12-19(29)13-11-17)24-21-4-2-3-5-22(21)31-26(24)28(33)32(27)20-14-15-20/h2-13,20,23,31H,14-15H2,1H3.
What are the key properties of 5-(4-chlorophenyl)-2-cyclopropyl-4-iodo-3-(4-methylphenyl)-5,10-dihydroazepino[3,4-b]indol-1-one?
5-(4-chlorophenyl)-2-cyclopropyl-4-iodo-3-(4-methylphenyl)-5,10-dihydroazepino[3,4-b]indol-1-one has a molecular weight of 564.85 g/mol, XLogP of 7.68, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-chlorophenyl)-2-cyclopropyl-4-iodo-3-(4-methylphenyl)-5,10-dihydroazepino[3,4-b]indol-1-one is sourced from PubChem (CID 53475181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).