2-[5-(aminomethyl)-1H-indol-2-yl]-5-chloro-1-benzothiophene-3-carbaldehyde

C18H13ClN2OS — CID 25254205

IUPAC2-[5-(aminomethyl)-1H-indol-2-yl]-5-chloro-1-benzothiophene-3-carbaldehyde
SMILESNCc1ccc2[nH]c(-c3sc4ccc(Cl)cc4c3C=O)cc2c1
InChIInChI=1S/C18H13ClN2OS/c19-12-2-4-17-13(7-12)14(9-22)18(23-17)16-6-11-5-10(8-20)1-3-15(11)21-16/h1-7,9,21H,8,20H2
InChIKeyGWVIDSPPEBDSGF-UHFFFAOYSA-N
MW340.84 g/mol
LogP4.97
Rot. Bonds3

About 2-[5-(aminomethyl)-1H-indol-2-yl]-5-chloro-1-benzothiophene-3-carbaldehyde

2-[5-(aminomethyl)-1H-indol-2-yl]-5-chloro-1-benzothiophene-3-carbaldehyde (PubChem CID 25254205) has the molecular formula C18H13ClN2OS and a molecular weight of 340.84 g/mol. Its IUPAC name is 2-[5-(aminomethyl)-1H-indol-2-yl]-5-chloro-1-benzothiophene-3-carbaldehyde.

Molecular Properties

Compound Name2-[5-(aminomethyl)-1H-indol-2-yl]-5-chloro-1-benzothiophene-3-carbaldehyde
PubChem CID25254205
Molecular FormulaC18H13ClN2OS
Molecular Weight340.84 g/mol
Exact Mass340.04
IUPAC Name2-[5-(aminomethyl)-1H-indol-2-yl]-5-chloro-1-benzothiophene-3-carbaldehyde
SMILESNCc1ccc2[nH]c(-c3sc4ccc(Cl)cc4c3C=O)cc2c1
InChIInChI=1S/C18H13ClN2OS/c19-12-2-4-17-13(7-12)14(9-22)18(23-17)16-6-11-5-10(8-20)1-3-15(11)21-16/h1-7,9,21H,8,20H2
InChIKeyGWVIDSPPEBDSGF-UHFFFAOYSA-N
XLogP4.97
TPSA58.88 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.84
LogP ≤ 54.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[5-(aminomethyl)-1H-indol-2-yl]-5-chloro-1-benzothiophene-3-carbaldehyde?
The IUPAC name of 2-[5-(aminomethyl)-1H-indol-2-yl]-5-chloro-1-benzothiophene-3-carbaldehyde (CID 25254205) is 2-[5-(aminomethyl)-1H-indol-2-yl]-5-chloro-1-benzothiophene-3-carbaldehyde.
What is the SMILES notation for 2-[5-(aminomethyl)-1H-indol-2-yl]-5-chloro-1-benzothiophene-3-carbaldehyde?
The canonical SMILES for 2-[5-(aminomethyl)-1H-indol-2-yl]-5-chloro-1-benzothiophene-3-carbaldehyde is NCc1ccc2[nH]c(-c3sc4ccc(Cl)cc4c3C=O)cc2c1.
What is the InChIKey of 2-[5-(aminomethyl)-1H-indol-2-yl]-5-chloro-1-benzothiophene-3-carbaldehyde?
The InChIKey is GWVIDSPPEBDSGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13ClN2OS/c19-12-2-4-17-13(7-12)14(9-22)18(23-17)16-6-11-5-10(8-20)1-3-15(11)21-16/h1-7,9,21H,8,20H2.
What are the key properties of 2-[5-(aminomethyl)-1H-indol-2-yl]-5-chloro-1-benzothiophene-3-carbaldehyde?
2-[5-(aminomethyl)-1H-indol-2-yl]-5-chloro-1-benzothiophene-3-carbaldehyde has a molecular weight of 340.84 g/mol, XLogP of 4.97, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(aminomethyl)-1H-indol-2-yl]-5-chloro-1-benzothiophene-3-carbaldehyde is sourced from PubChem (CID 25254205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).