3-[(5-fluoro-1H-indol-7-yl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propane-1-sulfonic acid

C17H23FN2O5S — CID 151491634

IUPAC3-[(5-fluoro-1H-indol-7-yl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propane-1-sulfonic acid
SMILESCC(C)(C)OC(=O)N(CCCS(=O)(=O)O)Cc1cc(F)cc2cc[nH]c12
InChIInChI=1S/C17H23FN2O5S/c1-17(2,3)25-16(21)20(7-4-8-26(22,23)24)11-13-10-14(18)9-12-5-6-19-15(12)13/h5-6,9-10,19H,4,7-8,11H2,1-3H3,(H,22,23,24)
InChIKeyPOOVCHUTNZPRSX-UHFFFAOYSA-N
MW386.45 g/mol
LogP3.32
Rot. Bonds6

About 3-[(5-fluoro-1H-indol-7-yl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propane-1-sulfonic acid

3-[(5-fluoro-1H-indol-7-yl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propane-1-sulfonic acid (PubChem CID 151491634) has the molecular formula C17H23FN2O5S and a molecular weight of 386.45 g/mol. Its IUPAC name is 3-[(5-fluoro-1H-indol-7-yl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propane-1-sulfonic acid.

Molecular Properties

Compound Name3-[(5-fluoro-1H-indol-7-yl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propane-1-sulfonic acid
PubChem CID151491634
Molecular FormulaC17H23FN2O5S
Molecular Weight386.45 g/mol
Exact Mass386.13
IUPAC Name3-[(5-fluoro-1H-indol-7-yl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propane-1-sulfonic acid
SMILESCC(C)(C)OC(=O)N(CCCS(=O)(=O)O)Cc1cc(F)cc2cc[nH]c12
InChIInChI=1S/C17H23FN2O5S/c1-17(2,3)25-16(21)20(7-4-8-26(22,23)24)11-13-10-14(18)9-12-5-6-19-15(12)13/h5-6,9-10,19H,4,7-8,11H2,1-3H3,(H,22,23,24)
InChIKeyPOOVCHUTNZPRSX-UHFFFAOYSA-N
XLogP3.32
TPSA99.70 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.45
LogP ≤ 53.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

5-fluoro-7-(fluoromethyl)-1H-indole
CID 118086173
tert-butyl N-(1H-imidazol-2-ylmethyl)-N-(naphthalen-1-ylmethyl)carbamate
CID 141041485
2-[(4-fluoro-2-nitrophenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetic acid
CID 68639140
2-[(2,4-difluorophenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetic acid
CID 176575788
tert-butyl N-[(4-fluorophenyl)methyl]-N-[2-(2-hydroxyethoxy)ethyl]carbamate
CID 18933288
3-[benzyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl methanesulfonate
CID 59393893
tert-butyl N-[(2,4-dimethoxyphenyl)methyl]-N-(5-oxopentyl)carbamate
CID 88898761
methyl 2-[(2,4-difluorophenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetate
CID 177118891
tert-butyl N-benzyl-N-(3-hydroxypropyl)carbamate
CID 10015720
tert-butyl N-[(2-bromo-5-fluoro-4-methylphenyl)methyl]-N-propylcarbamate
CID 172913928
tert-butyl N-(2,3-dihydroxypropyl)-N-[(4-fluorophenyl)methyl]carbamate
CID 18933347
tert-butyl N-(chlorosulfonylmethyl)-N-(3-phenylpropyl)carbamate
CID 22475482

Frequently Asked Questions

What is the IUPAC name of 3-[(5-fluoro-1H-indol-7-yl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propane-1-sulfonic acid?
The IUPAC name of 3-[(5-fluoro-1H-indol-7-yl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propane-1-sulfonic acid (CID 151491634) is 3-[(5-fluoro-1H-indol-7-yl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propane-1-sulfonic acid.
What is the SMILES notation for 3-[(5-fluoro-1H-indol-7-yl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propane-1-sulfonic acid?
The canonical SMILES for 3-[(5-fluoro-1H-indol-7-yl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propane-1-sulfonic acid is CC(C)(C)OC(=O)N(CCCS(=O)(=O)O)Cc1cc(F)cc2cc[nH]c12.
What is the InChIKey of 3-[(5-fluoro-1H-indol-7-yl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propane-1-sulfonic acid?
The InChIKey is POOVCHUTNZPRSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23FN2O5S/c1-17(2,3)25-16(21)20(7-4-8-26(22,23)24)11-13-10-14(18)9-12-5-6-19-15(12)13/h5-6,9-10,19H,4,7-8,11H2,1-3H3,(H,22,23,24).
What are the key properties of 3-[(5-fluoro-1H-indol-7-yl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propane-1-sulfonic acid?
3-[(5-fluoro-1H-indol-7-yl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propane-1-sulfonic acid has a molecular weight of 386.45 g/mol, XLogP of 3.32, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(5-fluoro-1H-indol-7-yl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propane-1-sulfonic acid is sourced from PubChem (CID 151491634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).