3-(3-aminopropyl)-7-tert-butyl-1-(2-hydroxyethyl)-2-methylindole-5-carboxylic acid

C19H28N2O3 — CID 83963793

IUPAC3-(3-aminopropyl)-7-tert-butyl-1-(2-hydroxyethyl)-2-methylindole-5-carboxylic acid
SMILESCc1c(CCCN)c2cc(C(=O)O)cc(C(C)(C)C)c2n1CCO
InChIInChI=1S/C19H28N2O3/c1-12-14(6-5-7-20)15-10-13(18(23)24)11-16(19(2,3)4)17(15)21(12)8-9-22/h10-11,22H,5-9,20H2,1-4H3,(H,23,24)
InChIKeyXWAVQCALNREGIY-UHFFFAOYSA-N
MW332.44 g/mol
LogP2.83
Rot. Bonds6

About 3-(3-aminopropyl)-7-tert-butyl-1-(2-hydroxyethyl)-2-methylindole-5-carboxylic acid

3-(3-aminopropyl)-7-tert-butyl-1-(2-hydroxyethyl)-2-methylindole-5-carboxylic acid (PubChem CID 83963793) has the molecular formula C19H28N2O3 and a molecular weight of 332.44 g/mol. Its IUPAC name is 3-(3-aminopropyl)-7-tert-butyl-1-(2-hydroxyethyl)-2-methylindole-5-carboxylic acid.

Molecular Properties

Compound Name3-(3-aminopropyl)-7-tert-butyl-1-(2-hydroxyethyl)-2-methylindole-5-carboxylic acid
PubChem CID83963793
Molecular FormulaC19H28N2O3
Molecular Weight332.44 g/mol
Exact Mass332.21
IUPAC Name3-(3-aminopropyl)-7-tert-butyl-1-(2-hydroxyethyl)-2-methylindole-5-carboxylic acid
SMILESCc1c(CCCN)c2cc(C(=O)O)cc(C(C)(C)C)c2n1CCO
InChIInChI=1S/C19H28N2O3/c1-12-14(6-5-7-20)15-10-13(18(23)24)11-16(19(2,3)4)17(15)21(12)8-9-22/h10-11,22H,5-9,20H2,1-4H3,(H,23,24)
InChIKeyXWAVQCALNREGIY-UHFFFAOYSA-N
XLogP2.83
TPSA88.48 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.44
LogP ≤ 52.83
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1,3-bis(2-aminoethyl)-7-tert-butyl-2-methylindole-5-carboxylic acid
CID 83963865
7-tert-butyl-1-(2-hydroxyethyl)-2-methyl-3-propan-2-ylindole-5-carboxylic acid
CID 83963791
3-butyl-7-ethyl-1-(2-hydroxyethyl)-2-methylindole-5-carboxylic acid
CID 83964195
3-(2-aminoethyl)-7-ethyl-1-(3-hydroxypropyl)-2-methylindole-5-carboxylic acid
CID 83964261
3-(3-aminopropyl)-1-ethyl-2,7-dimethylindole-5-carboxylic acid
CID 83964290
1-(3-aminopropyl)-2-methyl-7-propan-2-yl-3-propylindole-5-carboxylic acid
CID 83964163
1-(3-aminopropyl)-3,7-diethyl-2-methylindole-5-carboxylic acid
CID 83964262
1-butyl-3-(3-hydroxypropyl)-2,7-dimethylindole-5-carboxylic acid
CID 83964347
1-(3-aminopropyl)-5-tert-butyl-2-methyl-3-propylindole-7-carboxylic acid
CID 83963762
3-(3-aminopropyl)-5-tert-butyl-1,2-dimethylindole-7-carboxylic acid
CID 83963712
1-(2-hydroxyethyl)-3-(3-hydroxypropyl)-2-methylindole-5-carboxylic acid
CID 83944682
1-(2-aminoethyl)-7-tert-butyl-3-ethylindole-5-carboxylic acid
CID 83945644

Frequently Asked Questions

What is the IUPAC name of 3-(3-aminopropyl)-7-tert-butyl-1-(2-hydroxyethyl)-2-methylindole-5-carboxylic acid?
The IUPAC name of 3-(3-aminopropyl)-7-tert-butyl-1-(2-hydroxyethyl)-2-methylindole-5-carboxylic acid (CID 83963793) is 3-(3-aminopropyl)-7-tert-butyl-1-(2-hydroxyethyl)-2-methylindole-5-carboxylic acid.
What is the SMILES notation for 3-(3-aminopropyl)-7-tert-butyl-1-(2-hydroxyethyl)-2-methylindole-5-carboxylic acid?
The canonical SMILES for 3-(3-aminopropyl)-7-tert-butyl-1-(2-hydroxyethyl)-2-methylindole-5-carboxylic acid is Cc1c(CCCN)c2cc(C(=O)O)cc(C(C)(C)C)c2n1CCO.
What is the InChIKey of 3-(3-aminopropyl)-7-tert-butyl-1-(2-hydroxyethyl)-2-methylindole-5-carboxylic acid?
The InChIKey is XWAVQCALNREGIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28N2O3/c1-12-14(6-5-7-20)15-10-13(18(23)24)11-16(19(2,3)4)17(15)21(12)8-9-22/h10-11,22H,5-9,20H2,1-4H3,(H,23,24).
What are the key properties of 3-(3-aminopropyl)-7-tert-butyl-1-(2-hydroxyethyl)-2-methylindole-5-carboxylic acid?
3-(3-aminopropyl)-7-tert-butyl-1-(2-hydroxyethyl)-2-methylindole-5-carboxylic acid has a molecular weight of 332.44 g/mol, XLogP of 2.83, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-aminopropyl)-7-tert-butyl-1-(2-hydroxyethyl)-2-methylindole-5-carboxylic acid is sourced from PubChem (CID 83963793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).