[5-(3-methyl-1H-indol-2-yl)thiophen-2-yl]-phenylmethanone

C40H30N2O2S2 — CID 139043574

IUPAC[5-(3-methyl-1H-indol-2-yl)thiophen-2-yl]-phenylmethanone
SMILESCc1c(-c2ccc(C(=O)c3ccccc3)s2)[nH]c2ccccc12.Cc1c(-c2ccc(C(=O)c3ccccc3)s2)[nH]c2ccccc12
InChIInChI=1S/2C20H15NOS/c2*1-13-15-9-5-6-10-16(15)21-19(13)17-11-12-18(23-17)20(22)14-7-3-2-4-8-14/h2*2-12,21H,1H3
InChIKeyHYPIJGBGBCTHQH-UHFFFAOYSA-N
MW634.83 g/mol
LogP10.87
Rot. Bonds6

About [5-(3-methyl-1H-indol-2-yl)thiophen-2-yl]-phenylmethanone

[5-(3-methyl-1H-indol-2-yl)thiophen-2-yl]-phenylmethanone (PubChem CID 139043574) has the molecular formula C40H30N2O2S2 and a molecular weight of 634.83 g/mol. Its IUPAC name is [5-(3-methyl-1H-indol-2-yl)thiophen-2-yl]-phenylmethanone.

Molecular Properties

Compound Name[5-(3-methyl-1H-indol-2-yl)thiophen-2-yl]-phenylmethanone
PubChem CID139043574
Molecular FormulaC40H30N2O2S2
Molecular Weight634.83 g/mol
Exact Mass634.17
IUPAC Name[5-(3-methyl-1H-indol-2-yl)thiophen-2-yl]-phenylmethanone
SMILESCc1c(-c2ccc(C(=O)c3ccccc3)s2)[nH]c2ccccc12.Cc1c(-c2ccc(C(=O)c3ccccc3)s2)[nH]c2ccccc12
InChIInChI=1S/2C20H15NOS/c2*1-13-15-9-5-6-10-16(15)21-19(13)17-11-12-18(23-17)20(22)14-7-3-2-4-8-14/h2*2-12,21H,1H3
InChIKeyHYPIJGBGBCTHQH-UHFFFAOYSA-N
XLogP10.87
TPSA65.72 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500634.83
LogP ≤ 510.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [5-(3-methyl-1H-indol-2-yl)thiophen-2-yl]-phenylmethanone?
The IUPAC name of [5-(3-methyl-1H-indol-2-yl)thiophen-2-yl]-phenylmethanone (CID 139043574) is [5-(3-methyl-1H-indol-2-yl)thiophen-2-yl]-phenylmethanone.
What is the SMILES notation for [5-(3-methyl-1H-indol-2-yl)thiophen-2-yl]-phenylmethanone?
The canonical SMILES for [5-(3-methyl-1H-indol-2-yl)thiophen-2-yl]-phenylmethanone is Cc1c(-c2ccc(C(=O)c3ccccc3)s2)[nH]c2ccccc12.Cc1c(-c2ccc(C(=O)c3ccccc3)s2)[nH]c2ccccc12.
What is the InChIKey of [5-(3-methyl-1H-indol-2-yl)thiophen-2-yl]-phenylmethanone?
The InChIKey is HYPIJGBGBCTHQH-UHFFFAOYSA-N. The full InChI is InChI=1S/2C20H15NOS/c2*1-13-15-9-5-6-10-16(15)21-19(13)17-11-12-18(23-17)20(22)14-7-3-2-4-8-14/h2*2-12,21H,1H3.
What are the key properties of [5-(3-methyl-1H-indol-2-yl)thiophen-2-yl]-phenylmethanone?
[5-(3-methyl-1H-indol-2-yl)thiophen-2-yl]-phenylmethanone has a molecular weight of 634.83 g/mol, XLogP of 10.87, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(3-methyl-1H-indol-2-yl)thiophen-2-yl]-phenylmethanone is sourced from PubChem (CID 139043574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).