5-[2-[4-(4-methoxy-N-(4-methoxyphenyl)anilino)phenyl]-4-oxopyrrolo[1,2-a]indol-6-yl]thiophene-2-carbaldehyde

C36H26N2O4S — CID 132573122

IUPAC5-[2-[4-(4-methoxy-N-(4-methoxyphenyl)anilino)phenyl]-4-oxopyrrolo[1,2-a]indol-6-yl]thiophene-2-carbaldehyde
SMILESCOc1ccc(N(c2ccc(OC)cc2)c2ccc(-c3cc4n(c3)-c3ccc(-c5ccc(C=O)s5)cc3C4=O)cc2)cc1
InChIInChI=1S/C36H26N2O4S/c1-41-29-12-8-27(9-13-29)38(28-10-14-30(42-2)15-11-28)26-6-3-23(4-7-26)25-20-34-36(40)32-19-24(5-17-33(32)37(34)21-25)35-18-16-31(22-39)43-35/h3-22H,1-2H3
InChIKeyMQMPGZOICAVQDT-UHFFFAOYSA-N
MW582.68 g/mol
LogP8.72
Rot. Bonds8

About 5-[2-[4-(4-methoxy-N-(4-methoxyphenyl)anilino)phenyl]-4-oxopyrrolo[1,2-a]indol-6-yl]thiophene-2-carbaldehyde

5-[2-[4-(4-methoxy-N-(4-methoxyphenyl)anilino)phenyl]-4-oxopyrrolo[1,2-a]indol-6-yl]thiophene-2-carbaldehyde (PubChem CID 132573122) has the molecular formula C36H26N2O4S and a molecular weight of 582.68 g/mol. Its IUPAC name is 5-[2-[4-(4-methoxy-N-(4-methoxyphenyl)anilino)phenyl]-4-oxopyrrolo[1,2-a]indol-6-yl]thiophene-2-carbaldehyde.

Molecular Properties

Compound Name5-[2-[4-(4-methoxy-N-(4-methoxyphenyl)anilino)phenyl]-4-oxopyrrolo[1,2-a]indol-6-yl]thiophene-2-carbaldehyde
PubChem CID132573122
Molecular FormulaC36H26N2O4S
Molecular Weight582.68 g/mol
Exact Mass582.16
IUPAC Name5-[2-[4-(4-methoxy-N-(4-methoxyphenyl)anilino)phenyl]-4-oxopyrrolo[1,2-a]indol-6-yl]thiophene-2-carbaldehyde
SMILESCOc1ccc(N(c2ccc(OC)cc2)c2ccc(-c3cc4n(c3)-c3ccc(-c5ccc(C=O)s5)cc3C4=O)cc2)cc1
InChIInChI=1S/C36H26N2O4S/c1-41-29-12-8-27(9-13-29)38(28-10-14-30(42-2)15-11-28)26-6-3-23(4-7-26)25-20-34-36(40)32-19-24(5-17-33(32)37(34)21-25)35-18-16-31(22-39)43-35/h3-22H,1-2H3
InChIKeyMQMPGZOICAVQDT-UHFFFAOYSA-N
XLogP8.72
TPSA60.77 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500582.68
LogP ≤ 58.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 5-[2-[4-(4-methoxy-N-(4-methoxyphenyl)anilino)phenyl]-4-oxopyrrolo[1,2-a]indol-6-yl]thiophene-2-carbaldehyde with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

5-[7-[4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]-9-oxofluoren-2-yl]thiophene-2-carbaldehyde
CID 89392584
5-(4-bromo-3-methoxyphenyl)thiophene-2-carbaldehyde
CID 107622632
N-[4-[4-[4-(4-methoxy-N-(4-methoxyphenyl)anilino)phenyl]phenyl]phenyl]-4-methyl-N-(4-methylphenyl)aniline
CID 130397287
2-[[5-[5-[4-(4-methoxy-N-(4-methoxyphenyl)anilino)phenyl]thiophen-2-yl]thiophen-2-yl]methylidene]propanedinitrile
CID 137477240
5-[4-[(2-methylpropan-2-yl)oxy]phenyl]thiophene-2-carbaldehyde
CID 82484736
5-(3-amino-5-methoxyphenyl)thiophene-2-carbaldehyde
CID 165490086
10-[5-[4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]thiophen-2-yl]-7-oxo-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene-4-carbaldehyde
CID 89392522
2,5-bis[4-(4-methoxyphenyl)phenyl]thiophene
CID 16751334
5-[9-hexyl-6-[4-(N-phenylanilino)phenyl]carbazol-3-yl]thiophene-2-carbaldehyde
CID 102491581
diethyl 2-[2,7-bis[5-[4-[3,7-bis(4-methoxy-N-(4-methoxyphenyl)anilino)phenoxazin-10-yl]phenyl]thiophen-2-yl]fluoren-9-ylidene]propanedioate
CID 171056159
1-N,1-N,4-N,4-N-tetrakis(4-methoxyphenyl)benzene-1,4-diamine
CID 18996647
5-[4-[2-[2-[4-(N-phenylanilino)phenyl]phenyl]ethenyl]phenyl]thiophene-2-carbaldehyde
CID 141409113

Frequently Asked Questions

What is the IUPAC name of 5-[2-[4-(4-methoxy-N-(4-methoxyphenyl)anilino)phenyl]-4-oxopyrrolo[1,2-a]indol-6-yl]thiophene-2-carbaldehyde?
The IUPAC name of 5-[2-[4-(4-methoxy-N-(4-methoxyphenyl)anilino)phenyl]-4-oxopyrrolo[1,2-a]indol-6-yl]thiophene-2-carbaldehyde (CID 132573122) is 5-[2-[4-(4-methoxy-N-(4-methoxyphenyl)anilino)phenyl]-4-oxopyrrolo[1,2-a]indol-6-yl]thiophene-2-carbaldehyde.
What is the SMILES notation for 5-[2-[4-(4-methoxy-N-(4-methoxyphenyl)anilino)phenyl]-4-oxopyrrolo[1,2-a]indol-6-yl]thiophene-2-carbaldehyde?
The canonical SMILES for 5-[2-[4-(4-methoxy-N-(4-methoxyphenyl)anilino)phenyl]-4-oxopyrrolo[1,2-a]indol-6-yl]thiophene-2-carbaldehyde is COc1ccc(N(c2ccc(OC)cc2)c2ccc(-c3cc4n(c3)-c3ccc(-c5ccc(C=O)s5)cc3C4=O)cc2)cc1.
What is the InChIKey of 5-[2-[4-(4-methoxy-N-(4-methoxyphenyl)anilino)phenyl]-4-oxopyrrolo[1,2-a]indol-6-yl]thiophene-2-carbaldehyde?
The InChIKey is MQMPGZOICAVQDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H26N2O4S/c1-41-29-12-8-27(9-13-29)38(28-10-14-30(42-2)15-11-28)26-6-3-23(4-7-26)25-20-34-36(40)32-19-24(5-17-33(32)37(34)21-25)35-18-16-31(22-39)43-35/h3-22H,1-2H3.
What are the key properties of 5-[2-[4-(4-methoxy-N-(4-methoxyphenyl)anilino)phenyl]-4-oxopyrrolo[1,2-a]indol-6-yl]thiophene-2-carbaldehyde?
5-[2-[4-(4-methoxy-N-(4-methoxyphenyl)anilino)phenyl]-4-oxopyrrolo[1,2-a]indol-6-yl]thiophene-2-carbaldehyde has a molecular weight of 582.68 g/mol, XLogP of 8.72, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-[4-(4-methoxy-N-(4-methoxyphenyl)anilino)phenyl]-4-oxopyrrolo[1,2-a]indol-6-yl]thiophene-2-carbaldehyde is sourced from PubChem (CID 132573122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).