4-[5-[2-(5-cyclopropyl-2,3-dihydroindol-1-yl)-2-hydroxyethyl]sulfanyltetrazol-1-yl]benzoic acid

C21H21N5O3S — CID 162373381

IUPAC4-[5-[2-(5-cyclopropyl-2,3-dihydroindol-1-yl)-2-hydroxyethyl]sulfanyltetrazol-1-yl]benzoic acid
SMILESO=C(O)c1ccc(-n2nnnc2SCC(O)N2CCc3cc(C4CC4)ccc32)cc1
InChIInChI=1S/C21H21N5O3S/c27-19(25-10-9-16-11-15(13-1-2-13)5-8-18(16)25)12-30-21-22-23-24-26(21)17-6-3-14(4-7-17)20(28)29/h3-8,11,13,19,27H,1-2,9-10,12H2,(H,28,29)
InChIKeyPTJBKVKSWDTELB-UHFFFAOYSA-N
MW423.50 g/mol
LogP2.71
Rot. Bonds7

About 4-[5-[2-(5-cyclopropyl-2,3-dihydroindol-1-yl)-2-hydroxyethyl]sulfanyltetrazol-1-yl]benzoic acid

4-[5-[2-(5-cyclopropyl-2,3-dihydroindol-1-yl)-2-hydroxyethyl]sulfanyltetrazol-1-yl]benzoic acid (PubChem CID 162373381) has the molecular formula C21H21N5O3S and a molecular weight of 423.50 g/mol. Its IUPAC name is 4-[5-[2-(5-cyclopropyl-2,3-dihydroindol-1-yl)-2-hydroxyethyl]sulfanyltetrazol-1-yl]benzoic acid.

Molecular Properties

Compound Name4-[5-[2-(5-cyclopropyl-2,3-dihydroindol-1-yl)-2-hydroxyethyl]sulfanyltetrazol-1-yl]benzoic acid
PubChem CID162373381
Molecular FormulaC21H21N5O3S
Molecular Weight423.50 g/mol
Exact Mass423.14
IUPAC Name4-[5-[2-(5-cyclopropyl-2,3-dihydroindol-1-yl)-2-hydroxyethyl]sulfanyltetrazol-1-yl]benzoic acid
SMILESO=C(O)c1ccc(-n2nnnc2SCC(O)N2CCc3cc(C4CC4)ccc32)cc1
InChIInChI=1S/C21H21N5O3S/c27-19(25-10-9-16-11-15(13-1-2-13)5-8-18(16)25)12-30-21-22-23-24-26(21)17-6-3-14(4-7-17)20(28)29/h3-8,11,13,19,27H,1-2,9-10,12H2,(H,28,29)
InChIKeyPTJBKVKSWDTELB-UHFFFAOYSA-N
XLogP2.71
TPSA104.37 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.50
LogP ≤ 52.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

4-[5-[2-(4-cyclopropylphenyl)-2-hydroxyethyl]sulfanyltetrazol-1-yl]benzoic acid
CID 162373387
4-[5-[(2S)-2-hydroxy-2-(4-nitrophenyl)ethyl]sulfanyltetrazol-1-yl]benzoic acid
CID 157046604
4-[5-[2-[4-(cyclopropylamino)phenyl]-2-hydroxyethyl]sulfanyltetrazol-1-yl]benzoic acid
CID 162373364
4-[5-[2-(azepan-1-yl)-2-oxoethyl]sulfanyltetrazol-1-yl]benzoic acid;4-[5-(2-oxo-2-piperidin-1-ylethyl)sulfanyltetrazol-1-yl]benzoic acid;4-[5-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanyltetrazol-1-yl]benzoic acid
CID 163795878
4-[[2-[1-(4-ethoxyphenyl)tetrazol-5-yl]sulfanylacetyl]amino]benzoic acid
CID 16649170
4-[5-[2-oxo-2-(1,4,5,6-tetrahydropyrimidin-6-yl)ethyl]sulfanyltetrazol-1-yl]benzoic acid
CID 146614301
4-[5-[2-[(1-methyltetrazol-5-yl)amino]-2-oxoethyl]sulfanyltetrazol-1-yl]benzoic acid
CID 4623739
4-[5-[[(2R)-1-oxo-3,4-dihydro-2H-naphthalen-2-yl]sulfanyl]tetrazol-1-yl]benzoic acid
CID 51601928
2-methyl-3-(1-phenyltetrazol-5-yl)sulfanylpropanoic acid
CID 43538118
4-[5-[(2-bromophenyl)methylsulfanyl]tetrazol-1-yl]benzoic acid
CID 1389211
2-[1-(4-methylphenyl)tetrazol-5-yl]sulfanyl-1-(5-nitro-2,3-dihydroindol-1-yl)ethanone
CID 37326304
4-[5-[2-(6-amino-3-pyridinyl)-2-oxoethyl]sulfanyltetrazol-1-yl]benzoic acid
CID 146562925

Frequently Asked Questions

What is the IUPAC name of 4-[5-[2-(5-cyclopropyl-2,3-dihydroindol-1-yl)-2-hydroxyethyl]sulfanyltetrazol-1-yl]benzoic acid?
The IUPAC name of 4-[5-[2-(5-cyclopropyl-2,3-dihydroindol-1-yl)-2-hydroxyethyl]sulfanyltetrazol-1-yl]benzoic acid (CID 162373381) is 4-[5-[2-(5-cyclopropyl-2,3-dihydroindol-1-yl)-2-hydroxyethyl]sulfanyltetrazol-1-yl]benzoic acid.
What is the SMILES notation for 4-[5-[2-(5-cyclopropyl-2,3-dihydroindol-1-yl)-2-hydroxyethyl]sulfanyltetrazol-1-yl]benzoic acid?
The canonical SMILES for 4-[5-[2-(5-cyclopropyl-2,3-dihydroindol-1-yl)-2-hydroxyethyl]sulfanyltetrazol-1-yl]benzoic acid is O=C(O)c1ccc(-n2nnnc2SCC(O)N2CCc3cc(C4CC4)ccc32)cc1.
What is the InChIKey of 4-[5-[2-(5-cyclopropyl-2,3-dihydroindol-1-yl)-2-hydroxyethyl]sulfanyltetrazol-1-yl]benzoic acid?
The InChIKey is PTJBKVKSWDTELB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N5O3S/c27-19(25-10-9-16-11-15(13-1-2-13)5-8-18(16)25)12-30-21-22-23-24-26(21)17-6-3-14(4-7-17)20(28)29/h3-8,11,13,19,27H,1-2,9-10,12H2,(H,28,29).
What are the key properties of 4-[5-[2-(5-cyclopropyl-2,3-dihydroindol-1-yl)-2-hydroxyethyl]sulfanyltetrazol-1-yl]benzoic acid?
4-[5-[2-(5-cyclopropyl-2,3-dihydroindol-1-yl)-2-hydroxyethyl]sulfanyltetrazol-1-yl]benzoic acid has a molecular weight of 423.50 g/mol, XLogP of 2.71, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-[2-(5-cyclopropyl-2,3-dihydroindol-1-yl)-2-hydroxyethyl]sulfanyltetrazol-1-yl]benzoic acid is sourced from PubChem (CID 162373381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).