[4-(1H-indol-3-yl)-2-(4-methoxyphenyl)-2,3-dihydro-1,5-benzothiazepin-3-yl]-phenyldiazene

C30H24N4OS — CID 135533301

IUPAC[4-(1H-indol-3-yl)-2-(4-methoxyphenyl)-2,3-dihydro-1,5-benzothiazepin-3-yl]-phenyldiazene
SMILESCOc1ccc(C2Sc3ccccc3N=C(c3c[nH]c4ccccc34)C2/N=N/c2ccccc2)cc1
InChIInChI=1S/C30H24N4OS/c1-35-22-17-15-20(16-18-22)30-29(34-33-21-9-3-2-4-10-21)28(32-26-13-7-8-14-27(26)36-30)24-19-31-25-12-6-5-11-23(24)25/h2-19,29-31H,1H3/b34-33+
InChIKeyYFGOYGXILPDZTD-JEIPZWNWSA-N
MW488.62 g/mol
LogP8.30
Rot. Bonds5

About [4-(1H-indol-3-yl)-2-(4-methoxyphenyl)-2,3-dihydro-1,5-benzothiazepin-3-yl]-phenyldiazene

[4-(1H-indol-3-yl)-2-(4-methoxyphenyl)-2,3-dihydro-1,5-benzothiazepin-3-yl]-phenyldiazene (PubChem CID 135533301) has the molecular formula C30H24N4OS and a molecular weight of 488.62 g/mol. Its IUPAC name is [4-(1H-indol-3-yl)-2-(4-methoxyphenyl)-2,3-dihydro-1,5-benzothiazepin-3-yl]-phenyldiazene.

Molecular Properties

Compound Name[4-(1H-indol-3-yl)-2-(4-methoxyphenyl)-2,3-dihydro-1,5-benzothiazepin-3-yl]-phenyldiazene
PubChem CID135533301
Molecular FormulaC30H24N4OS
Molecular Weight488.62 g/mol
Exact Mass488.17
IUPAC Name[4-(1H-indol-3-yl)-2-(4-methoxyphenyl)-2,3-dihydro-1,5-benzothiazepin-3-yl]-phenyldiazene
SMILESCOc1ccc(C2Sc3ccccc3N=C(c3c[nH]c4ccccc34)C2/N=N/c2ccccc2)cc1
InChIInChI=1S/C30H24N4OS/c1-35-22-17-15-20(16-18-22)30-29(34-33-21-9-3-2-4-10-21)28(32-26-13-7-8-14-27(26)36-30)24-19-31-25-12-6-5-11-23(24)25/h2-19,29-31H,1H3/b34-33+
InChIKeyYFGOYGXILPDZTD-JEIPZWNWSA-N
XLogP8.30
TPSA62.10 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.62
LogP ≤ 58.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}

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Related Compounds

(4R,5R)-3-(1H-indol-3-yl)-5-(4-methoxyphenyl)-4,5-dihydro-1H-pyrazol-4-ol
CID 135708168
(6aR,7S)-7-(4-methoxyphenyl)-6a,7-dihydro-6H-thiochromeno[3,4-c][1,5]benzothiazepine
CID 7201218
1H-indol-3-yl-(4-methoxyphenyl)diazene
CID 136732360
2-chloro-N-[[2-[4-(dimethylamino)phenyl]-4-(1H-indol-3-yl)-2,3-dihydro-1,5-benzothiazepin-3-yl]methyl]aniline
CID 135531084
5-(1H-indol-3-yl)-N-(4-methoxyphenyl)-3,6-dihydro-1,3,4-thiadiazin-2-imine
CID 135494113
3-chloro-N-[[4-(1H-indol-3-yl)-2-(4-methoxyphenyl)-2,3-dihydro-1,5-benzoxazepin-3-yl]methyl]aniline
CID 135404824
2-(1H-indol-3-yl)-6-methoxyquinoline
CID 18729469
3-[6-(4-methoxyphenyl)-3-methyl-1,2,4-triazin-5-yl]-1H-indole
CID 6405233
10-bromo-2-chloro-7-(4-methoxyphenyl)-6-phenyl-6a,7-dihydro-6H-chromeno[3,4-c][1,5]benzothiazepine
CID 10816745
1-(1H-indol-3-yl)-7-methoxynaphthalen-2-ol
CID 142739880
[[(4-methoxyphenyl)diazenyl]-phenyldiazenylazaniumylidene]azanide
CID 142763484
(4-methoxyphenyl)-(5-phenyldiazenyl-1H-pyrrol-2-yl)diazene
CID 136721271

Frequently Asked Questions

What is the IUPAC name of [4-(1H-indol-3-yl)-2-(4-methoxyphenyl)-2,3-dihydro-1,5-benzothiazepin-3-yl]-phenyldiazene?
The IUPAC name of [4-(1H-indol-3-yl)-2-(4-methoxyphenyl)-2,3-dihydro-1,5-benzothiazepin-3-yl]-phenyldiazene (CID 135533301) is [4-(1H-indol-3-yl)-2-(4-methoxyphenyl)-2,3-dihydro-1,5-benzothiazepin-3-yl]-phenyldiazene.
What is the SMILES notation for [4-(1H-indol-3-yl)-2-(4-methoxyphenyl)-2,3-dihydro-1,5-benzothiazepin-3-yl]-phenyldiazene?
The canonical SMILES for [4-(1H-indol-3-yl)-2-(4-methoxyphenyl)-2,3-dihydro-1,5-benzothiazepin-3-yl]-phenyldiazene is COc1ccc(C2Sc3ccccc3N=C(c3c[nH]c4ccccc34)C2/N=N/c2ccccc2)cc1.
What is the InChIKey of [4-(1H-indol-3-yl)-2-(4-methoxyphenyl)-2,3-dihydro-1,5-benzothiazepin-3-yl]-phenyldiazene?
The InChIKey is YFGOYGXILPDZTD-JEIPZWNWSA-N. The full InChI is InChI=1S/C30H24N4OS/c1-35-22-17-15-20(16-18-22)30-29(34-33-21-9-3-2-4-10-21)28(32-26-13-7-8-14-27(26)36-30)24-19-31-25-12-6-5-11-23(24)25/h2-19,29-31H,1H3/b34-33+.
What are the key properties of [4-(1H-indol-3-yl)-2-(4-methoxyphenyl)-2,3-dihydro-1,5-benzothiazepin-3-yl]-phenyldiazene?
[4-(1H-indol-3-yl)-2-(4-methoxyphenyl)-2,3-dihydro-1,5-benzothiazepin-3-yl]-phenyldiazene has a molecular weight of 488.62 g/mol, XLogP of 8.30, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(1H-indol-3-yl)-2-(4-methoxyphenyl)-2,3-dihydro-1,5-benzothiazepin-3-yl]-phenyldiazene is sourced from PubChem (CID 135533301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).