3-(4-aminobutyl)-2-(2,6-dimethoxyphenyl)-1H-indole-5-carboxylic acid

C21H24N2O4 — CID 3934943

IUPAC3-(4-aminobutyl)-2-(2,6-dimethoxyphenyl)-1H-indole-5-carboxylic acid
SMILESCOc1cccc(OC)c1-c1[nH]c2ccc(C(=O)O)cc2c1CCCCN
InChIInChI=1S/C21H24N2O4/c1-26-17-7-5-8-18(27-2)19(17)20-14(6-3-4-11-22)15-12-13(21(24)25)9-10-16(15)23-20/h5,7-10,12,23H,3-4,6,11,22H2,1-2H3,(H,24,25)
InChIKeyBNEVYMNJJIFXSW-UHFFFAOYSA-N
MW368.43 g/mol
LogP3.83
Rot. Bonds8

About 3-(4-aminobutyl)-2-(2,6-dimethoxyphenyl)-1H-indole-5-carboxylic acid

3-(4-aminobutyl)-2-(2,6-dimethoxyphenyl)-1H-indole-5-carboxylic acid (PubChem CID 3934943) has the molecular formula C21H24N2O4 and a molecular weight of 368.43 g/mol. Its IUPAC name is 3-(4-aminobutyl)-2-(2,6-dimethoxyphenyl)-1H-indole-5-carboxylic acid.

Molecular Properties

Compound Name3-(4-aminobutyl)-2-(2,6-dimethoxyphenyl)-1H-indole-5-carboxylic acid
PubChem CID3934943
Molecular FormulaC21H24N2O4
Molecular Weight368.43 g/mol
Exact Mass368.17
IUPAC Name3-(4-aminobutyl)-2-(2,6-dimethoxyphenyl)-1H-indole-5-carboxylic acid
SMILESCOc1cccc(OC)c1-c1[nH]c2ccc(C(=O)O)cc2c1CCCCN
InChIInChI=1S/C21H24N2O4/c1-26-17-7-5-8-18(27-2)19(17)20-14(6-3-4-11-22)15-12-13(21(24)25)9-10-16(15)23-20/h5,7-10,12,23H,3-4,6,11,22H2,1-2H3,(H,24,25)
InChIKeyBNEVYMNJJIFXSW-UHFFFAOYSA-N
XLogP3.83
TPSA97.57 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.43
LogP ≤ 53.83
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-(4-aminobutyl)-2-(2,6-dichlorophenyl)-1H-indole-5-carboxylic acid
CID 3450980
3-(4-aminobutyl)-2-(2-bromophenyl)-1H-indole-5-carboxylic acid
CID 3883431
2-[3-(4-aminobutyl)-2-(2,3-dimethoxyphenyl)-1H-indol-5-yl]acetic acid
CID 5035920
3-(2-aminoethyl)-2-(3,5-dimethylphenyl)-1H-indole-5-carboxylic acid
CID 21249903
4-[2-(4-methoxyquinolin-2-yl)-5-methyl-1H-indol-3-yl]butan-1-amine
CID 4520572
2-[3-(4-aminobutyl)-2-(6-methoxy-2-pyridinyl)-1H-indol-5-yl]acetic acid
CID 3945832
4-[5-chloro-2-(6-methoxyquinolin-5-yl)-1H-indol-3-yl]butan-1-amine
CID 5139293
4-[5-tert-butyl-2-(3,4,5-trimethoxyphenyl)-1H-indol-3-yl]butan-1-amine
CID 3307604
2-[3-(4-aminobutyl)-2-(4-methoxyphenyl)-1H-indol-5-yl]acetic acid
CID 3893491
4-[2-(4-methoxyquinolin-2-yl)-5-(trifluoromethoxy)-1H-indol-3-yl]butan-1-amine
CID 4543736
4-[5-tert-butyl-2-(5-chloro-2-methoxyphenyl)-1H-indol-3-yl]butan-1-amine
CID 5243590
3-(carboxymethyl)-2-(2,5-dimethoxyphenyl)-1H-indole-5-carboxylic acid
CID 4233238

Frequently Asked Questions

What is the IUPAC name of 3-(4-aminobutyl)-2-(2,6-dimethoxyphenyl)-1H-indole-5-carboxylic acid?
The IUPAC name of 3-(4-aminobutyl)-2-(2,6-dimethoxyphenyl)-1H-indole-5-carboxylic acid (CID 3934943) is 3-(4-aminobutyl)-2-(2,6-dimethoxyphenyl)-1H-indole-5-carboxylic acid.
What is the SMILES notation for 3-(4-aminobutyl)-2-(2,6-dimethoxyphenyl)-1H-indole-5-carboxylic acid?
The canonical SMILES for 3-(4-aminobutyl)-2-(2,6-dimethoxyphenyl)-1H-indole-5-carboxylic acid is COc1cccc(OC)c1-c1[nH]c2ccc(C(=O)O)cc2c1CCCCN.
What is the InChIKey of 3-(4-aminobutyl)-2-(2,6-dimethoxyphenyl)-1H-indole-5-carboxylic acid?
The InChIKey is BNEVYMNJJIFXSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N2O4/c1-26-17-7-5-8-18(27-2)19(17)20-14(6-3-4-11-22)15-12-13(21(24)25)9-10-16(15)23-20/h5,7-10,12,23H,3-4,6,11,22H2,1-2H3,(H,24,25).
What are the key properties of 3-(4-aminobutyl)-2-(2,6-dimethoxyphenyl)-1H-indole-5-carboxylic acid?
3-(4-aminobutyl)-2-(2,6-dimethoxyphenyl)-1H-indole-5-carboxylic acid has a molecular weight of 368.43 g/mol, XLogP of 3.83, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-aminobutyl)-2-(2,6-dimethoxyphenyl)-1H-indole-5-carboxylic acid is sourced from PubChem (CID 3934943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).