5-[(4S)-2,2-dimethyloxan-4-yl]-1H-indole-2-carboxylic acid

C16H19NO3 — CID 134385143

IUPAC5-[(4S)-2,2-dimethyloxan-4-yl]-1H-indole-2-carboxylic acid
SMILESCC1(C)C[C@@H](c2ccc3[nH]c(C(=O)O)cc3c2)CCO1
InChIInChI=1S/C16H19NO3/c1-16(2)9-11(5-6-20-16)10-3-4-13-12(7-10)8-14(17-13)15(18)19/h3-4,7-8,11,17H,5-6,9H2,1-2H3,(H,18,19)/t11-/m0/s1
InChIKeyNVBMOQKLLRKTRD-NSHDSACASA-N
MW273.33 g/mol
LogP3.54
Rot. Bonds2

About 5-[(4S)-2,2-dimethyloxan-4-yl]-1H-indole-2-carboxylic acid

5-[(4S)-2,2-dimethyloxan-4-yl]-1H-indole-2-carboxylic acid (PubChem CID 134385143) has the molecular formula C16H19NO3 and a molecular weight of 273.33 g/mol. Its IUPAC name is 5-[(4S)-2,2-dimethyloxan-4-yl]-1H-indole-2-carboxylic acid.

Molecular Properties

Compound Name5-[(4S)-2,2-dimethyloxan-4-yl]-1H-indole-2-carboxylic acid
PubChem CID134385143
Molecular FormulaC16H19NO3
Molecular Weight273.33 g/mol
Exact Mass273.14
IUPAC Name5-[(4S)-2,2-dimethyloxan-4-yl]-1H-indole-2-carboxylic acid
SMILESCC1(C)C[C@@H](c2ccc3[nH]c(C(=O)O)cc3c2)CCO1
InChIInChI=1S/C16H19NO3/c1-16(2)9-11(5-6-20-16)10-3-4-13-12(7-10)8-14(17-13)15(18)19/h3-4,7-8,11,17H,5-6,9H2,1-2H3,(H,18,19)/t11-/m0/s1
InChIKeyNVBMOQKLLRKTRD-NSHDSACASA-N
XLogP3.54
TPSA62.32 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.33
LogP ≤ 53.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 5-[(4S)-2,2-dimethyloxan-4-yl]-1H-indole-2-carboxylic acid?
The IUPAC name of 5-[(4S)-2,2-dimethyloxan-4-yl]-1H-indole-2-carboxylic acid (CID 134385143) is 5-[(4S)-2,2-dimethyloxan-4-yl]-1H-indole-2-carboxylic acid.
What is the SMILES notation for 5-[(4S)-2,2-dimethyloxan-4-yl]-1H-indole-2-carboxylic acid?
The canonical SMILES for 5-[(4S)-2,2-dimethyloxan-4-yl]-1H-indole-2-carboxylic acid is CC1(C)C[C@@H](c2ccc3[nH]c(C(=O)O)cc3c2)CCO1.
What is the InChIKey of 5-[(4S)-2,2-dimethyloxan-4-yl]-1H-indole-2-carboxylic acid?
The InChIKey is NVBMOQKLLRKTRD-NSHDSACASA-N. The full InChI is InChI=1S/C16H19NO3/c1-16(2)9-11(5-6-20-16)10-3-4-13-12(7-10)8-14(17-13)15(18)19/h3-4,7-8,11,17H,5-6,9H2,1-2H3,(H,18,19)/t11-/m0/s1.
What are the key properties of 5-[(4S)-2,2-dimethyloxan-4-yl]-1H-indole-2-carboxylic acid?
5-[(4S)-2,2-dimethyloxan-4-yl]-1H-indole-2-carboxylic acid has a molecular weight of 273.33 g/mol, XLogP of 3.54, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4S)-2,2-dimethyloxan-4-yl]-1H-indole-2-carboxylic acid is sourced from PubChem (CID 134385143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).