(5-chloro-1H-indol-2-yl)-[(3S,4S)-3-(4-fluorophenoxy)-4-hydroxy-4-(2-methylpropyl)piperidin-1-yl]methanone

C24H26ClFN2O3 — CID 110164745

IUPAC(5-chloro-1H-indol-2-yl)-[(3S,4S)-3-(4-fluorophenoxy)-4-hydroxy-4-(2-methylpropyl)piperidin-1-yl]methanone
SMILESCC(C)C[C@]1(O)CCN(C(=O)c2cc3cc(Cl)ccc3[nH]2)C[C@@H]1Oc1ccc(F)cc1
InChIInChI=1S/C24H26ClFN2O3/c1-15(2)13-24(30)9-10-28(14-22(24)31-19-6-4-18(26)5-7-19)23(29)21-12-16-11-17(25)3-8-20(16)27-21/h3-8,11-12,15,22,27,30H,9-10,13-14H2,1-2H3/t22-,24+/m0/s1
InChIKeyKBBVBYLKBGDAGZ-LADGPHEKSA-N
MW444.93 g/mol
LogP5.03
Rot. Bonds5

About (5-chloro-1H-indol-2-yl)-[(3S,4S)-3-(4-fluorophenoxy)-4-hydroxy-4-(2-methylpropyl)piperidin-1-yl]methanone

(5-chloro-1H-indol-2-yl)-[(3S,4S)-3-(4-fluorophenoxy)-4-hydroxy-4-(2-methylpropyl)piperidin-1-yl]methanone (PubChem CID 110164745) has the molecular formula C24H26ClFN2O3 and a molecular weight of 444.93 g/mol. Its IUPAC name is (5-chloro-1H-indol-2-yl)-[(3S,4S)-3-(4-fluorophenoxy)-4-hydroxy-4-(2-methylpropyl)piperidin-1-yl]methanone.

Molecular Properties

Compound Name(5-chloro-1H-indol-2-yl)-[(3S,4S)-3-(4-fluorophenoxy)-4-hydroxy-4-(2-methylpropyl)piperidin-1-yl]methanone
PubChem CID110164745
Molecular FormulaC24H26ClFN2O3
Molecular Weight444.93 g/mol
Exact Mass444.16
IUPAC Name(5-chloro-1H-indol-2-yl)-[(3S,4S)-3-(4-fluorophenoxy)-4-hydroxy-4-(2-methylpropyl)piperidin-1-yl]methanone
SMILESCC(C)C[C@]1(O)CCN(C(=O)c2cc3cc(Cl)ccc3[nH]2)C[C@@H]1Oc1ccc(F)cc1
InChIInChI=1S/C24H26ClFN2O3/c1-15(2)13-24(30)9-10-28(14-22(24)31-19-6-4-18(26)5-7-19)23(29)21-12-16-11-17(25)3-8-20(16)27-21/h3-8,11-12,15,22,27,30H,9-10,13-14H2,1-2H3/t22-,24+/m0/s1
InChIKeyKBBVBYLKBGDAGZ-LADGPHEKSA-N
XLogP5.03
TPSA65.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.93
LogP ≤ 55.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

[(3S,4S)-3-(4-fluorophenoxy)-4-hydroxy-4-(2-methylpropyl)piperidin-1-yl]-[3-(4-fluorophenyl)-1H-pyrazol-5-yl]methanone
CID 110164746
[(3S,4S)-3-(4-fluorophenoxy)-4-hydroxy-4-(2-methylpropyl)piperidin-1-yl]-(3-phenyl-1H-pyrazol-5-yl)methanone
CID 110164703
(5-chloro-1H-indol-2-yl)-[4-(2-methylpropyl)piperazin-1-yl]methanone
CID 134034136
(5-chloro-1H-indol-2-yl)-[4-[4-(trifluoromethyl)phenoxy]piperidin-1-yl]methanone
CID 122421163
2-[1-(5-chloro-1H-indole-2-carbonyl)piperidin-4-yl]-1-[4-(4-fluorophenyl)piperazin-1-yl]propan-1-one
CID 50816816
(2S)-2-[1-(5-chloro-1H-indole-2-carbonyl)piperidin-4-yl]-1-[4-(4-fluorophenyl)piperazin-1-yl]propan-1-one
CID 93077012
3-[2-[(3S,4S)-3-(4-fluorophenoxy)-4-hydroxy-4-(2-methylpropyl)piperidin-1-yl]-2-oxoethyl]-1,3-benzoxazol-2-one
CID 110164700
(5-chloro-1H-indol-2-yl)-pyrrolidin-1-ylmethanone
CID 3661150
[5-(3-chloropropoxy)-1H-indol-2-yl]-(4,4-difluoropiperidin-1-yl)methanone
CID 69282953
(5-fluoro-1H-indol-2-yl)-[4-(2-methylpropyl)piperazin-1-yl]methanone
CID 134034137
(5-chloro-1H-indol-2-yl)-[(4S,5S)-4-(2-fluorophenoxy)-5-hydroxyazepan-1-yl]methanone
CID 110164518
(5-chloro-1H-indol-2-yl)-[(3S)-3-(2-hydroxy-2-methylbut-3-ynoxy)pyrrolidin-1-yl]methanone
CID 89027816

Frequently Asked Questions

What is the IUPAC name of (5-chloro-1H-indol-2-yl)-[(3S,4S)-3-(4-fluorophenoxy)-4-hydroxy-4-(2-methylpropyl)piperidin-1-yl]methanone?
The IUPAC name of (5-chloro-1H-indol-2-yl)-[(3S,4S)-3-(4-fluorophenoxy)-4-hydroxy-4-(2-methylpropyl)piperidin-1-yl]methanone (CID 110164745) is (5-chloro-1H-indol-2-yl)-[(3S,4S)-3-(4-fluorophenoxy)-4-hydroxy-4-(2-methylpropyl)piperidin-1-yl]methanone.
What is the SMILES notation for (5-chloro-1H-indol-2-yl)-[(3S,4S)-3-(4-fluorophenoxy)-4-hydroxy-4-(2-methylpropyl)piperidin-1-yl]methanone?
The canonical SMILES for (5-chloro-1H-indol-2-yl)-[(3S,4S)-3-(4-fluorophenoxy)-4-hydroxy-4-(2-methylpropyl)piperidin-1-yl]methanone is CC(C)C[C@]1(O)CCN(C(=O)c2cc3cc(Cl)ccc3[nH]2)C[C@@H]1Oc1ccc(F)cc1.
What is the InChIKey of (5-chloro-1H-indol-2-yl)-[(3S,4S)-3-(4-fluorophenoxy)-4-hydroxy-4-(2-methylpropyl)piperidin-1-yl]methanone?
The InChIKey is KBBVBYLKBGDAGZ-LADGPHEKSA-N. The full InChI is InChI=1S/C24H26ClFN2O3/c1-15(2)13-24(30)9-10-28(14-22(24)31-19-6-4-18(26)5-7-19)23(29)21-12-16-11-17(25)3-8-20(16)27-21/h3-8,11-12,15,22,27,30H,9-10,13-14H2,1-2H3/t22-,24+/m0/s1.
What are the key properties of (5-chloro-1H-indol-2-yl)-[(3S,4S)-3-(4-fluorophenoxy)-4-hydroxy-4-(2-methylpropyl)piperidin-1-yl]methanone?
(5-chloro-1H-indol-2-yl)-[(3S,4S)-3-(4-fluorophenoxy)-4-hydroxy-4-(2-methylpropyl)piperidin-1-yl]methanone has a molecular weight of 444.93 g/mol, XLogP of 5.03, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5-chloro-1H-indol-2-yl)-[(3S,4S)-3-(4-fluorophenoxy)-4-hydroxy-4-(2-methylpropyl)piperidin-1-yl]methanone is sourced from PubChem (CID 110164745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).