3-[2-(dimethylamino)ethyl]-5-[[(4S)-2-oxo-1,3-oxazolidin-4-yl]methyl]-1H-indole-2-carboxylic acid

C17H21N3O4 — CID 10449364

IUPAC3-[2-(dimethylamino)ethyl]-5-[[(4S)-2-oxo-1,3-oxazolidin-4-yl]methyl]-1H-indole-2-carboxylic acid
SMILESCN(C)CCc1c(C(=O)O)[nH]c2ccc(C[C@H]3COC(=O)N3)cc12
InChIInChI=1S/C17H21N3O4/c1-20(2)6-5-12-13-8-10(7-11-9-24-17(23)18-11)3-4-14(13)19-15(12)16(21)22/h3-4,8,11,19H,5-7,9H2,1-2H3,(H,18,23)(H,21,22)/t11-/m0/s1
InChIKeyPRLUPEADUDNTPI-NSHDSACASA-N
MW331.37 g/mol
LogP1.62
Rot. Bonds6

About 3-[2-(dimethylamino)ethyl]-5-[[(4S)-2-oxo-1,3-oxazolidin-4-yl]methyl]-1H-indole-2-carboxylic acid

3-[2-(dimethylamino)ethyl]-5-[[(4S)-2-oxo-1,3-oxazolidin-4-yl]methyl]-1H-indole-2-carboxylic acid (PubChem CID 10449364) has the molecular formula C17H21N3O4 and a molecular weight of 331.37 g/mol. Its IUPAC name is 3-[2-(dimethylamino)ethyl]-5-[[(4S)-2-oxo-1,3-oxazolidin-4-yl]methyl]-1H-indole-2-carboxylic acid.

Molecular Properties

Compound Name3-[2-(dimethylamino)ethyl]-5-[[(4S)-2-oxo-1,3-oxazolidin-4-yl]methyl]-1H-indole-2-carboxylic acid
PubChem CID10449364
Molecular FormulaC17H21N3O4
Molecular Weight331.37 g/mol
Exact Mass331.15
IUPAC Name3-[2-(dimethylamino)ethyl]-5-[[(4S)-2-oxo-1,3-oxazolidin-4-yl]methyl]-1H-indole-2-carboxylic acid
SMILESCN(C)CCc1c(C(=O)O)[nH]c2ccc(C[C@H]3COC(=O)N3)cc12
InChIInChI=1S/C17H21N3O4/c1-20(2)6-5-12-13-8-10(7-11-9-24-17(23)18-11)3-4-14(13)19-15(12)16(21)22/h3-4,8,11,19H,5-7,9H2,1-2H3,(H,18,23)(H,21,22)/t11-/m0/s1
InChIKeyPRLUPEADUDNTPI-NSHDSACASA-N
XLogP1.62
TPSA94.66 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.37
LogP ≤ 51.62
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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Frequently Asked Questions

What is the IUPAC name of 3-[2-(dimethylamino)ethyl]-5-[[(4S)-2-oxo-1,3-oxazolidin-4-yl]methyl]-1H-indole-2-carboxylic acid?
The IUPAC name of 3-[2-(dimethylamino)ethyl]-5-[[(4S)-2-oxo-1,3-oxazolidin-4-yl]methyl]-1H-indole-2-carboxylic acid (CID 10449364) is 3-[2-(dimethylamino)ethyl]-5-[[(4S)-2-oxo-1,3-oxazolidin-4-yl]methyl]-1H-indole-2-carboxylic acid.
What is the SMILES notation for 3-[2-(dimethylamino)ethyl]-5-[[(4S)-2-oxo-1,3-oxazolidin-4-yl]methyl]-1H-indole-2-carboxylic acid?
The canonical SMILES for 3-[2-(dimethylamino)ethyl]-5-[[(4S)-2-oxo-1,3-oxazolidin-4-yl]methyl]-1H-indole-2-carboxylic acid is CN(C)CCc1c(C(=O)O)[nH]c2ccc(C[C@H]3COC(=O)N3)cc12.
What is the InChIKey of 3-[2-(dimethylamino)ethyl]-5-[[(4S)-2-oxo-1,3-oxazolidin-4-yl]methyl]-1H-indole-2-carboxylic acid?
The InChIKey is PRLUPEADUDNTPI-NSHDSACASA-N. The full InChI is InChI=1S/C17H21N3O4/c1-20(2)6-5-12-13-8-10(7-11-9-24-17(23)18-11)3-4-14(13)19-15(12)16(21)22/h3-4,8,11,19H,5-7,9H2,1-2H3,(H,18,23)(H,21,22)/t11-/m0/s1.
What are the key properties of 3-[2-(dimethylamino)ethyl]-5-[[(4S)-2-oxo-1,3-oxazolidin-4-yl]methyl]-1H-indole-2-carboxylic acid?
3-[2-(dimethylamino)ethyl]-5-[[(4S)-2-oxo-1,3-oxazolidin-4-yl]methyl]-1H-indole-2-carboxylic acid has a molecular weight of 331.37 g/mol, XLogP of 1.62, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(dimethylamino)ethyl]-5-[[(4S)-2-oxo-1,3-oxazolidin-4-yl]methyl]-1H-indole-2-carboxylic acid is sourced from PubChem (CID 10449364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).