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

C17H22N2O6 — CID 170832944

IUPAC3-[1,2-dihydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-1H-indole-2-carboxylic acid
SMILESCC(C)(C)OC(=O)NCC(O)C(O)c1c(C(=O)O)[nH]c2ccccc12
InChIInChI=1S/C17H22N2O6/c1-17(2,3)25-16(24)18-8-11(20)14(21)12-9-6-4-5-7-10(9)19-13(12)15(22)23/h4-7,11,14,19-21H,8H2,1-3H3,(H,18,24)(H,22,23)
InChIKeySZYKOONNHJXPAN-UHFFFAOYSA-N
MW350.37 g/mol
LogP1.79
Rot. Bonds5

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

3-[1,2-dihydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-1H-indole-2-carboxylic acid (PubChem CID 170832944) has the molecular formula C17H22N2O6 and a molecular weight of 350.37 g/mol. Its IUPAC name is 3-[1,2-dihydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-1H-indole-2-carboxylic acid.

Molecular Properties

Compound Name3-[1,2-dihydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-1H-indole-2-carboxylic acid
PubChem CID170832944
Molecular FormulaC17H22N2O6
Molecular Weight350.37 g/mol
Exact Mass350.15
IUPAC Name3-[1,2-dihydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-1H-indole-2-carboxylic acid
SMILESCC(C)(C)OC(=O)NCC(O)C(O)c1c(C(=O)O)[nH]c2ccccc12
InChIInChI=1S/C17H22N2O6/c1-17(2,3)25-16(24)18-8-11(20)14(21)12-9-6-4-5-7-10(9)19-13(12)15(22)23/h4-7,11,14,19-21H,8H2,1-3H3,(H,18,24)(H,22,23)
InChIKeySZYKOONNHJXPAN-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

Computed Properties (RDKit)

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

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-[3-[(2-methylpropan-2-yl)oxycarbonylamino]prop-1-enyl]-1H-indole-2-carboxylic acid
CID 169468300
tert-butyl N-[2,3-dihydroxy-3-(2H-indazol-3-yl)propyl]carbamate
CID 170832275
3-(4-bromo-1,2-dihydroxybutyl)-1H-indole-2-carboxylic acid
CID 171892838
3-[4-(9H-fluoren-9-ylmethoxycarbonylamino)-1,2-dihydroxybutyl]-1H-indole-2-carboxylic acid
CID 171887462
4-[1,2-dihydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-1H-pyrazole-5-carboxylic acid
CID 170831798
tert-butyl N-[(2-benzoyl-1H-indol-3-yl)methyl]carbamate
CID 70124222
tert-butyl N-(2,3-dihydroxy-3-pyrimidin-2-ylpropyl)carbamate
CID 170831522
tert-butyl N-[3-(1,3-benzothiazol-2-yl)-2,3-dihydroxypropyl]carbamate
CID 170832283
tert-butyl N-[2,3-dihydroxy-3-(2,4,6-trifluorophenyl)propyl]carbamate
CID 170831934
5-[1,2-dihydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-1H-indole-3-carboxylic acid
CID 170832942
tert-butyl N-[3-(2,6-diethyl-4-methylphenyl)-2,3-dihydroxypropyl]carbamate
CID 170832631
tert-butyl N-[2,3-dihydroxy-3-(2-methylsulfanylphenyl)propyl]carbamate
CID 170831645

Frequently Asked Questions

What is the IUPAC name of 3-[1,2-dihydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-1H-indole-2-carboxylic acid?
The IUPAC name of 3-[1,2-dihydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-1H-indole-2-carboxylic acid (CID 170832944) is 3-[1,2-dihydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-1H-indole-2-carboxylic acid.
What is the SMILES notation for 3-[1,2-dihydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-1H-indole-2-carboxylic acid?
The canonical SMILES for 3-[1,2-dihydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-1H-indole-2-carboxylic acid is CC(C)(C)OC(=O)NCC(O)C(O)c1c(C(=O)O)[nH]c2ccccc12.
What is the InChIKey of 3-[1,2-dihydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-1H-indole-2-carboxylic acid?
The InChIKey is SZYKOONNHJXPAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N2O6/c1-17(2,3)25-16(24)18-8-11(20)14(21)12-9-6-4-5-7-10(9)19-13(12)15(22)23/h4-7,11,14,19-21H,8H2,1-3H3,(H,18,24)(H,22,23).
What are the key properties of 3-[1,2-dihydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-1H-indole-2-carboxylic acid?
3-[1,2-dihydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-1H-indole-2-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 3-[1,2-dihydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-1H-indole-2-carboxylic acid is sourced from PubChem (CID 170832944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).