5-[5-[1-[4-(hydroxymethyl)phenyl]-2-phenylindol-3-yl]thiophen-2-yl]thiophene-2-carbaldehyde

C30H21NO2S2 — CID 118026406

IUPAC5-[5-[1-[4-(hydroxymethyl)phenyl]-2-phenylindol-3-yl]thiophen-2-yl]thiophene-2-carbaldehyde
SMILESO=Cc1ccc(-c2ccc(-c3c(-c4ccccc4)n(-c4ccc(CO)cc4)c4ccccc34)s2)s1
InChIInChI=1S/C30H21NO2S2/c32-18-20-10-12-22(13-11-20)31-25-9-5-4-8-24(25)29(30(31)21-6-2-1-3-7-21)28-17-16-27(35-28)26-15-14-23(19-33)34-26/h1-17,19,32H,18H2
InChIKeyKVWMSQOTGRZQMM-UHFFFAOYSA-N
MW491.64 g/mol
LogP8.06
Rot. Bonds6

About 5-[5-[1-[4-(hydroxymethyl)phenyl]-2-phenylindol-3-yl]thiophen-2-yl]thiophene-2-carbaldehyde

5-[5-[1-[4-(hydroxymethyl)phenyl]-2-phenylindol-3-yl]thiophen-2-yl]thiophene-2-carbaldehyde (PubChem CID 118026406) has the molecular formula C30H21NO2S2 and a molecular weight of 491.64 g/mol. Its IUPAC name is 5-[5-[1-[4-(hydroxymethyl)phenyl]-2-phenylindol-3-yl]thiophen-2-yl]thiophene-2-carbaldehyde.

Molecular Properties

Compound Name5-[5-[1-[4-(hydroxymethyl)phenyl]-2-phenylindol-3-yl]thiophen-2-yl]thiophene-2-carbaldehyde
PubChem CID118026406
Molecular FormulaC30H21NO2S2
Molecular Weight491.64 g/mol
Exact Mass491.10
IUPAC Name5-[5-[1-[4-(hydroxymethyl)phenyl]-2-phenylindol-3-yl]thiophen-2-yl]thiophene-2-carbaldehyde
SMILESO=Cc1ccc(-c2ccc(-c3c(-c4ccccc4)n(-c4ccc(CO)cc4)c4ccccc34)s2)s1
InChIInChI=1S/C30H21NO2S2/c32-18-20-10-12-22(13-11-20)31-25-9-5-4-8-24(25)29(30(31)21-6-2-1-3-7-21)28-17-16-27(35-28)26-15-14-23(19-33)34-26/h1-17,19,32H,18H2
InChIKeyKVWMSQOTGRZQMM-UHFFFAOYSA-N
XLogP8.06
TPSA42.23 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500491.64
LogP ≤ 58.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[5-[1-[4-(hydroxymethyl)phenyl]-2-phenylindol-3-yl]thiophen-2-yl]thiophene-2-carbaldehyde?
The IUPAC name of 5-[5-[1-[4-(hydroxymethyl)phenyl]-2-phenylindol-3-yl]thiophen-2-yl]thiophene-2-carbaldehyde (CID 118026406) is 5-[5-[1-[4-(hydroxymethyl)phenyl]-2-phenylindol-3-yl]thiophen-2-yl]thiophene-2-carbaldehyde.
What is the SMILES notation for 5-[5-[1-[4-(hydroxymethyl)phenyl]-2-phenylindol-3-yl]thiophen-2-yl]thiophene-2-carbaldehyde?
The canonical SMILES for 5-[5-[1-[4-(hydroxymethyl)phenyl]-2-phenylindol-3-yl]thiophen-2-yl]thiophene-2-carbaldehyde is O=Cc1ccc(-c2ccc(-c3c(-c4ccccc4)n(-c4ccc(CO)cc4)c4ccccc34)s2)s1.
What is the InChIKey of 5-[5-[1-[4-(hydroxymethyl)phenyl]-2-phenylindol-3-yl]thiophen-2-yl]thiophene-2-carbaldehyde?
The InChIKey is KVWMSQOTGRZQMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H21NO2S2/c32-18-20-10-12-22(13-11-20)31-25-9-5-4-8-24(25)29(30(31)21-6-2-1-3-7-21)28-17-16-27(35-28)26-15-14-23(19-33)34-26/h1-17,19,32H,18H2.
What are the key properties of 5-[5-[1-[4-(hydroxymethyl)phenyl]-2-phenylindol-3-yl]thiophen-2-yl]thiophene-2-carbaldehyde?
5-[5-[1-[4-(hydroxymethyl)phenyl]-2-phenylindol-3-yl]thiophen-2-yl]thiophene-2-carbaldehyde has a molecular weight of 491.64 g/mol, XLogP of 8.06, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[5-[1-[4-(hydroxymethyl)phenyl]-2-phenylindol-3-yl]thiophen-2-yl]thiophene-2-carbaldehyde is sourced from PubChem (CID 118026406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).