1-[3-(diethylamino)-2-hydroxypropyl]indole-3-carboxylic acid

C16H22N2O3 — CID 118726275

IUPAC1-[3-(diethylamino)-2-hydroxypropyl]indole-3-carboxylic acid
SMILESCCN(CC)CC(O)Cn1cc(C(=O)O)c2ccccc21
InChIInChI=1S/C16H22N2O3/c1-3-17(4-2)9-12(19)10-18-11-14(16(20)21)13-7-5-6-8-15(13)18/h5-8,11-12,19H,3-4,9-10H2,1-2H3,(H,20,21)
InChIKeyJZGUHPFQSABXEO-UHFFFAOYSA-N
MW290.36 g/mol
LogP2.04
Rot. Bonds7

About 1-[3-(diethylamino)-2-hydroxypropyl]indole-3-carboxylic acid

1-[3-(diethylamino)-2-hydroxypropyl]indole-3-carboxylic acid (PubChem CID 118726275) has the molecular formula C16H22N2O3 and a molecular weight of 290.36 g/mol. Its IUPAC name is 1-[3-(diethylamino)-2-hydroxypropyl]indole-3-carboxylic acid.

Molecular Properties

Compound Name1-[3-(diethylamino)-2-hydroxypropyl]indole-3-carboxylic acid
PubChem CID118726275
Molecular FormulaC16H22N2O3
Molecular Weight290.36 g/mol
Exact Mass290.16
IUPAC Name1-[3-(diethylamino)-2-hydroxypropyl]indole-3-carboxylic acid
SMILESCCN(CC)CC(O)Cn1cc(C(=O)O)c2ccccc21
InChIInChI=1S/C16H22N2O3/c1-3-17(4-2)9-12(19)10-18-11-14(16(20)21)13-7-5-6-8-15(13)18/h5-8,11-12,19H,3-4,9-10H2,1-2H3,(H,20,21)
InChIKeyJZGUHPFQSABXEO-UHFFFAOYSA-N
XLogP2.04
TPSA65.70 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.36
LogP ≤ 52.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[3-(diethylamino)-2-hydroxypropyl]indole-3-carboxylic acid?
The IUPAC name of 1-[3-(diethylamino)-2-hydroxypropyl]indole-3-carboxylic acid (CID 118726275) is 1-[3-(diethylamino)-2-hydroxypropyl]indole-3-carboxylic acid.
What is the SMILES notation for 1-[3-(diethylamino)-2-hydroxypropyl]indole-3-carboxylic acid?
The canonical SMILES for 1-[3-(diethylamino)-2-hydroxypropyl]indole-3-carboxylic acid is CCN(CC)CC(O)Cn1cc(C(=O)O)c2ccccc21.
What is the InChIKey of 1-[3-(diethylamino)-2-hydroxypropyl]indole-3-carboxylic acid?
The InChIKey is JZGUHPFQSABXEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N2O3/c1-3-17(4-2)9-12(19)10-18-11-14(16(20)21)13-7-5-6-8-15(13)18/h5-8,11-12,19H,3-4,9-10H2,1-2H3,(H,20,21).
What are the key properties of 1-[3-(diethylamino)-2-hydroxypropyl]indole-3-carboxylic acid?
1-[3-(diethylamino)-2-hydroxypropyl]indole-3-carboxylic acid has a molecular weight of 290.36 g/mol, XLogP of 2.04, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(diethylamino)-2-hydroxypropyl]indole-3-carboxylic acid is sourced from PubChem (CID 118726275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).