2-[3-(4-aminobutyl)-2-thiophen-2-yl-1H-indol-5-yl]acetic acid

C18H20N2O2S — CID 3929624

IUPAC2-[3-(4-aminobutyl)-2-thiophen-2-yl-1H-indol-5-yl]acetic acid
SMILESNCCCCc1c(-c2cccs2)[nH]c2ccc(CC(=O)O)cc12
InChIInChI=1S/C18H20N2O2S/c19-8-2-1-4-13-14-10-12(11-17(21)22)6-7-15(14)20-18(13)16-5-3-9-23-16/h3,5-7,9-10,20H,1-2,4,8,11,19H2,(H,21,22)
InChIKeyOEMYZRBWTQDBCN-UHFFFAOYSA-N
MW328.44 g/mol
LogP3.80
Rot. Bonds7

About 2-[3-(4-aminobutyl)-2-thiophen-2-yl-1H-indol-5-yl]acetic acid

2-[3-(4-aminobutyl)-2-thiophen-2-yl-1H-indol-5-yl]acetic acid (PubChem CID 3929624) has the molecular formula C18H20N2O2S and a molecular weight of 328.44 g/mol. Its IUPAC name is 2-[3-(4-aminobutyl)-2-thiophen-2-yl-1H-indol-5-yl]acetic acid.

Molecular Properties

Compound Name2-[3-(4-aminobutyl)-2-thiophen-2-yl-1H-indol-5-yl]acetic acid
PubChem CID3929624
Molecular FormulaC18H20N2O2S
Molecular Weight328.44 g/mol
Exact Mass328.12
IUPAC Name2-[3-(4-aminobutyl)-2-thiophen-2-yl-1H-indol-5-yl]acetic acid
SMILESNCCCCc1c(-c2cccs2)[nH]c2ccc(CC(=O)O)cc12
InChIInChI=1S/C18H20N2O2S/c19-8-2-1-4-13-14-10-12(11-17(21)22)6-7-15(14)20-18(13)16-5-3-9-23-16/h3,5-7,9-10,20H,1-2,4,8,11,19H2,(H,21,22)
InChIKeyOEMYZRBWTQDBCN-UHFFFAOYSA-N
XLogP3.80
TPSA79.11 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.44
LogP ≤ 53.80
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[3-(4-aminobutyl)-2-(3-methylphenyl)-1H-indol-5-yl]acetic acid
CID 5027955
4-[2-thiophen-2-yl-5-(trifluoromethyl)-1H-indol-3-yl]butan-1-amine
CID 3472968
2-[3-(4-aminobutyl)-2-[4-(dimethylamino)phenyl]-1H-indol-5-yl]acetic acid
CID 5167413
2-[3-(4-aminobutyl)-2-(4-tert-butylphenyl)-1H-indol-5-yl]acetic acid
CID 3972903
2-[3-(4-aminobutyl)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1H-indol-5-yl]acetic acid
CID 3893333
2-[3-(4-aminobutyl)-2-(4-methoxyphenyl)-1H-indol-5-yl]acetic acid
CID 3893491
2-[3-(4-aminobutyl)-2-(5-methyl-2-pyridinyl)-1H-indol-5-yl]acetic acid
CID 5139292
2-[3-(4-aminobutyl)-2-(2,3-dimethoxyphenyl)-1H-indol-5-yl]acetic acid
CID 5035920
2-[3-(4-aminobutyl)-2-(6-methoxy-2-pyridinyl)-1H-indol-5-yl]acetic acid
CID 3945832
4-[5-butyl-2-(1,3-thiazol-2-yl)-1H-indol-3-yl]butan-1-amine
CID 5145781
4-[2-(1-benzothiophen-2-yl)-5-butyl-1H-indol-3-yl]butan-1-amine
CID 4687429
2-(7-chloro-2-thiophen-2-yl-1H-indol-3-yl)acetic acid
CID 43381492

Frequently Asked Questions

What is the IUPAC name of 2-[3-(4-aminobutyl)-2-thiophen-2-yl-1H-indol-5-yl]acetic acid?
The IUPAC name of 2-[3-(4-aminobutyl)-2-thiophen-2-yl-1H-indol-5-yl]acetic acid (CID 3929624) is 2-[3-(4-aminobutyl)-2-thiophen-2-yl-1H-indol-5-yl]acetic acid.
What is the SMILES notation for 2-[3-(4-aminobutyl)-2-thiophen-2-yl-1H-indol-5-yl]acetic acid?
The canonical SMILES for 2-[3-(4-aminobutyl)-2-thiophen-2-yl-1H-indol-5-yl]acetic acid is NCCCCc1c(-c2cccs2)[nH]c2ccc(CC(=O)O)cc12.
What is the InChIKey of 2-[3-(4-aminobutyl)-2-thiophen-2-yl-1H-indol-5-yl]acetic acid?
The InChIKey is OEMYZRBWTQDBCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N2O2S/c19-8-2-1-4-13-14-10-12(11-17(21)22)6-7-15(14)20-18(13)16-5-3-9-23-16/h3,5-7,9-10,20H,1-2,4,8,11,19H2,(H,21,22).
What are the key properties of 2-[3-(4-aminobutyl)-2-thiophen-2-yl-1H-indol-5-yl]acetic acid?
2-[3-(4-aminobutyl)-2-thiophen-2-yl-1H-indol-5-yl]acetic acid has a molecular weight of 328.44 g/mol, XLogP of 3.80, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(4-aminobutyl)-2-thiophen-2-yl-1H-indol-5-yl]acetic acid is sourced from PubChem (CID 3929624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).