3-[6-chloro-2-methoxy-1-(1-propan-2-ylpyrazol-4-yl)indol-3-yl]sulfanylbenzoic acid

C22H20ClN3O3S — CID 118874656

IUPAC3-[6-chloro-2-methoxy-1-(1-propan-2-ylpyrazol-4-yl)indol-3-yl]sulfanylbenzoic acid
SMILESCOc1c(Sc2cccc(C(=O)O)c2)c2ccc(Cl)cc2n1-c1cnn(C(C)C)c1
InChIInChI=1S/C22H20ClN3O3S/c1-13(2)25-12-16(11-24-25)26-19-10-15(23)7-8-18(19)20(21(26)29-3)30-17-6-4-5-14(9-17)22(27)28/h4-13H,1-3H3,(H,27,28)
InChIKeySLAYCGNEKKUMSU-UHFFFAOYSA-N
MW441.94 g/mol
LogP5.92
Rot. Bonds6

About 3-[6-chloro-2-methoxy-1-(1-propan-2-ylpyrazol-4-yl)indol-3-yl]sulfanylbenzoic acid

3-[6-chloro-2-methoxy-1-(1-propan-2-ylpyrazol-4-yl)indol-3-yl]sulfanylbenzoic acid (PubChem CID 118874656) has the molecular formula C22H20ClN3O3S and a molecular weight of 441.94 g/mol. Its IUPAC name is 3-[6-chloro-2-methoxy-1-(1-propan-2-ylpyrazol-4-yl)indol-3-yl]sulfanylbenzoic acid.

Molecular Properties

Compound Name3-[6-chloro-2-methoxy-1-(1-propan-2-ylpyrazol-4-yl)indol-3-yl]sulfanylbenzoic acid
PubChem CID118874656
Molecular FormulaC22H20ClN3O3S
Molecular Weight441.94 g/mol
Exact Mass441.09
IUPAC Name3-[6-chloro-2-methoxy-1-(1-propan-2-ylpyrazol-4-yl)indol-3-yl]sulfanylbenzoic acid
SMILESCOc1c(Sc2cccc(C(=O)O)c2)c2ccc(Cl)cc2n1-c1cnn(C(C)C)c1
InChIInChI=1S/C22H20ClN3O3S/c1-13(2)25-12-16(11-24-25)26-19-10-15(23)7-8-18(19)20(21(26)29-3)30-17-6-4-5-14(9-17)22(27)28/h4-13H,1-3H3,(H,27,28)
InChIKeySLAYCGNEKKUMSU-UHFFFAOYSA-N
XLogP5.92
TPSA69.28 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500441.94
LogP ≤ 55.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[6-chloro-2-methoxy-1-(1-propan-2-ylpyrazol-4-yl)indol-3-yl]sulfanylbenzoic acid?
The IUPAC name of 3-[6-chloro-2-methoxy-1-(1-propan-2-ylpyrazol-4-yl)indol-3-yl]sulfanylbenzoic acid (CID 118874656) is 3-[6-chloro-2-methoxy-1-(1-propan-2-ylpyrazol-4-yl)indol-3-yl]sulfanylbenzoic acid.
What is the SMILES notation for 3-[6-chloro-2-methoxy-1-(1-propan-2-ylpyrazol-4-yl)indol-3-yl]sulfanylbenzoic acid?
The canonical SMILES for 3-[6-chloro-2-methoxy-1-(1-propan-2-ylpyrazol-4-yl)indol-3-yl]sulfanylbenzoic acid is COc1c(Sc2cccc(C(=O)O)c2)c2ccc(Cl)cc2n1-c1cnn(C(C)C)c1.
What is the InChIKey of 3-[6-chloro-2-methoxy-1-(1-propan-2-ylpyrazol-4-yl)indol-3-yl]sulfanylbenzoic acid?
The InChIKey is SLAYCGNEKKUMSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20ClN3O3S/c1-13(2)25-12-16(11-24-25)26-19-10-15(23)7-8-18(19)20(21(26)29-3)30-17-6-4-5-14(9-17)22(27)28/h4-13H,1-3H3,(H,27,28).
What are the key properties of 3-[6-chloro-2-methoxy-1-(1-propan-2-ylpyrazol-4-yl)indol-3-yl]sulfanylbenzoic acid?
3-[6-chloro-2-methoxy-1-(1-propan-2-ylpyrazol-4-yl)indol-3-yl]sulfanylbenzoic acid has a molecular weight of 441.94 g/mol, XLogP of 5.92, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[6-chloro-2-methoxy-1-(1-propan-2-ylpyrazol-4-yl)indol-3-yl]sulfanylbenzoic acid is sourced from PubChem (CID 118874656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).