5-[1,2-dihydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-1H-indole-3-carboxylic acid

C17H22N2O6 — CID 170832942

IUPAC5-[1,2-dihydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-1H-indole-3-carboxylic acid
SMILESCC(C)(C)OC(=O)NCC(O)C(O)c1ccc2[nH]cc(C(=O)O)c2c1
InChIInChI=1S/C17H22N2O6/c1-17(2,3)25-16(24)19-8-13(20)14(21)9-4-5-12-10(6-9)11(7-18-12)15(22)23/h4-7,13-14,18,20-21H,8H2,1-3H3,(H,19,24)(H,22,23)
InChIKeyXYUDEPXIBBLPLY-UHFFFAOYSA-N
MW350.37 g/mol
LogP1.79
Rot. Bonds5

About 5-[1,2-dihydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-1H-indole-3-carboxylic acid

5-[1,2-dihydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-1H-indole-3-carboxylic acid (PubChem CID 170832942) has the molecular formula C17H22N2O6 and a molecular weight of 350.37 g/mol. Its IUPAC name is 5-[1,2-dihydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-1H-indole-3-carboxylic acid.

Molecular Properties

Compound Name5-[1,2-dihydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-1H-indole-3-carboxylic acid
PubChem CID170832942
Molecular FormulaC17H22N2O6
Molecular Weight350.37 g/mol
Exact Mass350.15
IUPAC Name5-[1,2-dihydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-1H-indole-3-carboxylic acid
SMILESCC(C)(C)OC(=O)NCC(O)C(O)c1ccc2[nH]cc(C(=O)O)c2c1
InChIInChI=1S/C17H22N2O6/c1-17(2,3)25-16(24)19-8-13(20)14(21)9-4-5-12-10(6-9)11(7-18-12)15(22)23/h4-7,13-14,18,20-21H,8H2,1-3H3,(H,19,24)(H,22,23)
InChIKeyXYUDEPXIBBLPLY-UHFFFAOYSA-N
XLogP1.79
TPSA131.88 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.37
LogP ≤ 51.79
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

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Related Compounds

2-bromo-5-[1,2-dihydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]benzoic acid
CID 170833249
tert-butyl N-[3-(3,4-dimethylphenyl)-2,3-dihydroxypropyl]carbamate
CID 170831663
tert-butyl N-[2,3-dihydroxy-3-(1H-indazol-5-yl)propyl]carbamate
CID 170832269
5-[3-[(2-methylpropan-2-yl)oxycarbonylamino]prop-1-enyl]-1H-indole-3-carboxylic acid
CID 169468298
tert-butyl N-[3-(4-acetyl-3-methylphenyl)-2,3-dihydroxypropyl]carbamate
CID 170832452
tert-butyl N-[3-(1,3-dioxoisoindol-5-yl)-2,3-dihydroxypropyl]carbamate
CID 170832899
tert-butyl N-[3-(3-fluoro-4-methylphenyl)-2,3-dihydroxypropyl]carbamate
CID 170831658
tert-butyl N-[3-(4-chlorophenyl)-2,3-dihydroxypropyl]carbamate
CID 170831537
tert-butyl N-[2,3-dihydroxy-3-(3-hydroxyphenyl)propyl]carbamate
CID 170831552
tert-butyl N-[2,3-dihydroxy-3-(9-oxofluoren-2-yl)propyl]carbamate
CID 170833141
tert-butyl N-[3-(4-amino-3-ethylphenyl)-2,3-dihydroxypropyl]carbamate
CID 170832155
4-chloro-2-[1,2-dihydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]benzoic acid
CID 170832394

Frequently Asked Questions

What is the IUPAC name of 5-[1,2-dihydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-1H-indole-3-carboxylic acid?
The IUPAC name of 5-[1,2-dihydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-1H-indole-3-carboxylic acid (CID 170832942) is 5-[1,2-dihydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-1H-indole-3-carboxylic acid.
What is the SMILES notation for 5-[1,2-dihydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-1H-indole-3-carboxylic acid?
The canonical SMILES for 5-[1,2-dihydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-1H-indole-3-carboxylic acid is CC(C)(C)OC(=O)NCC(O)C(O)c1ccc2[nH]cc(C(=O)O)c2c1.
What is the InChIKey of 5-[1,2-dihydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-1H-indole-3-carboxylic acid?
The InChIKey is XYUDEPXIBBLPLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N2O6/c1-17(2,3)25-16(24)19-8-13(20)14(21)9-4-5-12-10(6-9)11(7-18-12)15(22)23/h4-7,13-14,18,20-21H,8H2,1-3H3,(H,19,24)(H,22,23).
What are the key properties of 5-[1,2-dihydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-1H-indole-3-carboxylic acid?
5-[1,2-dihydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-1H-indole-3-carboxylic acid has a molecular weight of 350.37 g/mol, XLogP of 1.79, 5 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[1,2-dihydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-1H-indole-3-carboxylic acid is sourced from PubChem (CID 170832942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).