1-[[5-[(3-chloro-4-fluoroanilino)-hydroxymethyl]-1H-indol-7-yl]sulfonyl]piperidin-4-ol

C20H21ClFN3O4S — CID 126625116

IUPAC1-[[5-[(3-chloro-4-fluoroanilino)-hydroxymethyl]-1H-indol-7-yl]sulfonyl]piperidin-4-ol
SMILESO=S(=O)(c1cc(C(O)Nc2ccc(F)c(Cl)c2)cc2cc[nH]c12)N1CCC(O)CC1
InChIInChI=1S/C20H21ClFN3O4S/c21-16-11-14(1-2-17(16)22)24-20(27)13-9-12-3-6-23-19(12)18(10-13)30(28,29)25-7-4-15(26)5-8-25/h1-3,6,9-11,15,20,23-24,26-27H,4-5,7-8H2
InChIKeyMUGNMMMHADPPHT-UHFFFAOYSA-N
MW453.92 g/mol
LogP3.21
Rot. Bonds5

About 1-[[5-[(3-chloro-4-fluoroanilino)-hydroxymethyl]-1H-indol-7-yl]sulfonyl]piperidin-4-ol

1-[[5-[(3-chloro-4-fluoroanilino)-hydroxymethyl]-1H-indol-7-yl]sulfonyl]piperidin-4-ol (PubChem CID 126625116) has the molecular formula C20H21ClFN3O4S and a molecular weight of 453.92 g/mol. Its IUPAC name is 1-[[5-[(3-chloro-4-fluoroanilino)-hydroxymethyl]-1H-indol-7-yl]sulfonyl]piperidin-4-ol.

Molecular Properties

Compound Name1-[[5-[(3-chloro-4-fluoroanilino)-hydroxymethyl]-1H-indol-7-yl]sulfonyl]piperidin-4-ol
PubChem CID126625116
Molecular FormulaC20H21ClFN3O4S
Molecular Weight453.92 g/mol
Exact Mass453.09
IUPAC Name1-[[5-[(3-chloro-4-fluoroanilino)-hydroxymethyl]-1H-indol-7-yl]sulfonyl]piperidin-4-ol
SMILESO=S(=O)(c1cc(C(O)Nc2ccc(F)c(Cl)c2)cc2cc[nH]c12)N1CCC(O)CC1
InChIInChI=1S/C20H21ClFN3O4S/c21-16-11-14(1-2-17(16)22)24-20(27)13-9-12-3-6-23-19(12)18(10-13)30(28,29)25-7-4-15(26)5-8-25/h1-3,6,9-11,15,20,23-24,26-27H,4-5,7-8H2
InChIKeyMUGNMMMHADPPHT-UHFFFAOYSA-N
XLogP3.21
TPSA105.66 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.92
LogP ≤ 53.21
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[[5-[(3-chloro-4-fluoroanilino)-hydroxymethyl]-1H-indol-7-yl]sulfonyl]piperidin-4-ol?
The IUPAC name of 1-[[5-[(3-chloro-4-fluoroanilino)-hydroxymethyl]-1H-indol-7-yl]sulfonyl]piperidin-4-ol (CID 126625116) is 1-[[5-[(3-chloro-4-fluoroanilino)-hydroxymethyl]-1H-indol-7-yl]sulfonyl]piperidin-4-ol.
What is the SMILES notation for 1-[[5-[(3-chloro-4-fluoroanilino)-hydroxymethyl]-1H-indol-7-yl]sulfonyl]piperidin-4-ol?
The canonical SMILES for 1-[[5-[(3-chloro-4-fluoroanilino)-hydroxymethyl]-1H-indol-7-yl]sulfonyl]piperidin-4-ol is O=S(=O)(c1cc(C(O)Nc2ccc(F)c(Cl)c2)cc2cc[nH]c12)N1CCC(O)CC1.
What is the InChIKey of 1-[[5-[(3-chloro-4-fluoroanilino)-hydroxymethyl]-1H-indol-7-yl]sulfonyl]piperidin-4-ol?
The InChIKey is MUGNMMMHADPPHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21ClFN3O4S/c21-16-11-14(1-2-17(16)22)24-20(27)13-9-12-3-6-23-19(12)18(10-13)30(28,29)25-7-4-15(26)5-8-25/h1-3,6,9-11,15,20,23-24,26-27H,4-5,7-8H2.
What are the key properties of 1-[[5-[(3-chloro-4-fluoroanilino)-hydroxymethyl]-1H-indol-7-yl]sulfonyl]piperidin-4-ol?
1-[[5-[(3-chloro-4-fluoroanilino)-hydroxymethyl]-1H-indol-7-yl]sulfonyl]piperidin-4-ol has a molecular weight of 453.92 g/mol, XLogP of 3.21, 5 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[5-[(3-chloro-4-fluoroanilino)-hydroxymethyl]-1H-indol-7-yl]sulfonyl]piperidin-4-ol is sourced from PubChem (CID 126625116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).