1-[6-chloro-2-hydroxy-5-[4-(1-methylpiperidin-4-yl)oxyphenyl]-1H-indol-3-yl]ethanone

C22H23ClN2O3 — CID 137484076

IUPAC1-[6-chloro-2-hydroxy-5-[4-(1-methylpiperidin-4-yl)oxyphenyl]-1H-indol-3-yl]ethanone
SMILESCC(=O)c1c(O)[nH]c2cc(Cl)c(-c3ccc(OC4CCN(C)CC4)cc3)cc12
InChIInChI=1S/C22H23ClN2O3/c1-13(26)21-18-11-17(19(23)12-20(18)24-22(21)27)14-3-5-15(6-4-14)28-16-7-9-25(2)10-8-16/h3-6,11-12,16,24,27H,7-10H2,1-2H3
InChIKeyAMSPMTGOHUDYMG-UHFFFAOYSA-N
MW398.89 g/mol
LogP4.87
Rot. Bonds4

About 1-[6-chloro-2-hydroxy-5-[4-(1-methylpiperidin-4-yl)oxyphenyl]-1H-indol-3-yl]ethanone

1-[6-chloro-2-hydroxy-5-[4-(1-methylpiperidin-4-yl)oxyphenyl]-1H-indol-3-yl]ethanone (PubChem CID 137484076) has the molecular formula C22H23ClN2O3 and a molecular weight of 398.89 g/mol. Its IUPAC name is 1-[6-chloro-2-hydroxy-5-[4-(1-methylpiperidin-4-yl)oxyphenyl]-1H-indol-3-yl]ethanone.

Molecular Properties

Compound Name1-[6-chloro-2-hydroxy-5-[4-(1-methylpiperidin-4-yl)oxyphenyl]-1H-indol-3-yl]ethanone
PubChem CID137484076
Molecular FormulaC22H23ClN2O3
Molecular Weight398.89 g/mol
Exact Mass398.14
IUPAC Name1-[6-chloro-2-hydroxy-5-[4-(1-methylpiperidin-4-yl)oxyphenyl]-1H-indol-3-yl]ethanone
SMILESCC(=O)c1c(O)[nH]c2cc(Cl)c(-c3ccc(OC4CCN(C)CC4)cc3)cc12
InChIInChI=1S/C22H23ClN2O3/c1-13(26)21-18-11-17(19(23)12-20(18)24-22(21)27)14-3-5-15(6-4-14)28-16-7-9-25(2)10-8-16/h3-6,11-12,16,24,27H,7-10H2,1-2H3
InChIKeyAMSPMTGOHUDYMG-UHFFFAOYSA-N
XLogP4.87
TPSA65.56 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.89
LogP ≤ 54.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-chloro-4-(1-methylpiperidin-4-yl)oxybenzoic acid
CID 55153382
[6-chloro-2-hydroxy-5-(4-morpholin-4-ylphenyl)-1H-indol-3-yl]-(5-methoxy-2-pyridinyl)methanone
CID 137000426
[6-chloro-2-hydroxy-5-[4-(3-hydroxypyrrolidin-1-yl)phenyl]-1H-indol-3-yl]-(1-methylindol-5-yl)methanone
CID 137000390
bis[4-(1-methylpiperidin-4-yl)oxyphenyl]methanone
CID 56983177
[6-chloro-2-hydroxy-5-[4-[(3S)-3-hydroxypyrrolidin-1-yl]phenyl]-1H-indol-3-yl]-(3-methoxy-1,2-oxazol-5-yl)methanone
CID 137000312
6-chloro-5-[4-[(1R,2R)-2-hydroxycyclopentyl]oxyphenyl]-1H-indole-3-carboxylic acid
CID 86698669
[4-(1-methylpiperidin-4-yl)oxyphenyl]methanol
CID 84686879
3,5-dichloro-N-[4-(1-methylpiperidin-4-yl)oxyphenyl]benzamide
CID 171152518
1-(4-methoxy-2-methylphenyl)-3-[3-[4-(1-methylpiperidin-4-yl)oxyphenyl]-1H-indazol-5-yl]propan-2-one
CID 147125187
4-(4-iodophenoxy)-1-methylpiperidine
CID 86710870
4-[4-[6-chloro-2-hydroxy-3-(3-methoxy-1,2-oxazole-5-carbonyl)-1H-indol-5-yl]phenyl]cyclohex-3-ene-1-carboxylic acid
CID 137000338
1-(2-methylphenyl)-3-[3-[4-(1-methylpiperidin-4-yl)oxyphenyl]-1H-indazol-5-yl]propan-2-one
CID 147537837

Frequently Asked Questions

What is the IUPAC name of 1-[6-chloro-2-hydroxy-5-[4-(1-methylpiperidin-4-yl)oxyphenyl]-1H-indol-3-yl]ethanone?
The IUPAC name of 1-[6-chloro-2-hydroxy-5-[4-(1-methylpiperidin-4-yl)oxyphenyl]-1H-indol-3-yl]ethanone (CID 137484076) is 1-[6-chloro-2-hydroxy-5-[4-(1-methylpiperidin-4-yl)oxyphenyl]-1H-indol-3-yl]ethanone.
What is the SMILES notation for 1-[6-chloro-2-hydroxy-5-[4-(1-methylpiperidin-4-yl)oxyphenyl]-1H-indol-3-yl]ethanone?
The canonical SMILES for 1-[6-chloro-2-hydroxy-5-[4-(1-methylpiperidin-4-yl)oxyphenyl]-1H-indol-3-yl]ethanone is CC(=O)c1c(O)[nH]c2cc(Cl)c(-c3ccc(OC4CCN(C)CC4)cc3)cc12.
What is the InChIKey of 1-[6-chloro-2-hydroxy-5-[4-(1-methylpiperidin-4-yl)oxyphenyl]-1H-indol-3-yl]ethanone?
The InChIKey is AMSPMTGOHUDYMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23ClN2O3/c1-13(26)21-18-11-17(19(23)12-20(18)24-22(21)27)14-3-5-15(6-4-14)28-16-7-9-25(2)10-8-16/h3-6,11-12,16,24,27H,7-10H2,1-2H3.
What are the key properties of 1-[6-chloro-2-hydroxy-5-[4-(1-methylpiperidin-4-yl)oxyphenyl]-1H-indol-3-yl]ethanone?
1-[6-chloro-2-hydroxy-5-[4-(1-methylpiperidin-4-yl)oxyphenyl]-1H-indol-3-yl]ethanone has a molecular weight of 398.89 g/mol, XLogP of 4.87, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-chloro-2-hydroxy-5-[4-(1-methylpiperidin-4-yl)oxyphenyl]-1H-indol-3-yl]ethanone is sourced from PubChem (CID 137484076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).