1-ethyl-6-methyl-3-[(thiophen-2-ylmethylamino)methyl]indole-2-carboxylic acid

C18H20N2O2S — CID 45106527

IUPAC1-ethyl-6-methyl-3-[(thiophen-2-ylmethylamino)methyl]indole-2-carboxylic acid
SMILESCCn1c(C(=O)O)c(CNCc2cccs2)c2ccc(C)cc21
InChIInChI=1S/C18H20N2O2S/c1-3-20-16-9-12(2)6-7-14(16)15(17(20)18(21)22)11-19-10-13-5-4-8-23-13/h4-9,19H,3,10-11H2,1-2H3,(H,21,22)
InChIKeyYIGZWWGATGFNSY-UHFFFAOYSA-N
MW328.44 g/mol
LogP4.02
Rot. Bonds6

About 1-ethyl-6-methyl-3-[(thiophen-2-ylmethylamino)methyl]indole-2-carboxylic acid

1-ethyl-6-methyl-3-[(thiophen-2-ylmethylamino)methyl]indole-2-carboxylic acid (PubChem CID 45106527) has the molecular formula C18H20N2O2S and a molecular weight of 328.44 g/mol. Its IUPAC name is 1-ethyl-6-methyl-3-[(thiophen-2-ylmethylamino)methyl]indole-2-carboxylic acid.

Molecular Properties

Compound Name1-ethyl-6-methyl-3-[(thiophen-2-ylmethylamino)methyl]indole-2-carboxylic acid
PubChem CID45106527
Molecular FormulaC18H20N2O2S
Molecular Weight328.44 g/mol
Exact Mass328.12
IUPAC Name1-ethyl-6-methyl-3-[(thiophen-2-ylmethylamino)methyl]indole-2-carboxylic acid
SMILESCCn1c(C(=O)O)c(CNCc2cccs2)c2ccc(C)cc21
InChIInChI=1S/C18H20N2O2S/c1-3-20-16-9-12(2)6-7-14(16)15(17(20)18(21)22)11-19-10-13-5-4-8-23-13/h4-9,19H,3,10-11H2,1-2H3,(H,21,22)
InChIKeyYIGZWWGATGFNSY-UHFFFAOYSA-N
XLogP4.02
TPSA54.26 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.44
LogP ≤ 54.02
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 1-ethyl-6-methyl-3-[(thiophen-2-ylmethylamino)methyl]indole-2-carboxylic acid?
The IUPAC name of 1-ethyl-6-methyl-3-[(thiophen-2-ylmethylamino)methyl]indole-2-carboxylic acid (CID 45106527) is 1-ethyl-6-methyl-3-[(thiophen-2-ylmethylamino)methyl]indole-2-carboxylic acid.
What is the SMILES notation for 1-ethyl-6-methyl-3-[(thiophen-2-ylmethylamino)methyl]indole-2-carboxylic acid?
The canonical SMILES for 1-ethyl-6-methyl-3-[(thiophen-2-ylmethylamino)methyl]indole-2-carboxylic acid is CCn1c(C(=O)O)c(CNCc2cccs2)c2ccc(C)cc21.
What is the InChIKey of 1-ethyl-6-methyl-3-[(thiophen-2-ylmethylamino)methyl]indole-2-carboxylic acid?
The InChIKey is YIGZWWGATGFNSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N2O2S/c1-3-20-16-9-12(2)6-7-14(16)15(17(20)18(21)22)11-19-10-13-5-4-8-23-13/h4-9,19H,3,10-11H2,1-2H3,(H,21,22).
What are the key properties of 1-ethyl-6-methyl-3-[(thiophen-2-ylmethylamino)methyl]indole-2-carboxylic acid?
1-ethyl-6-methyl-3-[(thiophen-2-ylmethylamino)methyl]indole-2-carboxylic acid has a molecular weight of 328.44 g/mol, XLogP of 4.02, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-6-methyl-3-[(thiophen-2-ylmethylamino)methyl]indole-2-carboxylic acid is sourced from PubChem (CID 45106527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).