(5S)-5-[6-chloro-5-[2-(1-methylpyrazol-3-yl)oxyethoxy]-1H-indol-3-yl]hexan-2-one

C20H24ClN3O3 — CID 158434049

IUPAC(5S)-5-[6-chloro-5-[2-(1-methylpyrazol-3-yl)oxyethoxy]-1H-indol-3-yl]hexan-2-one
SMILESCC(=O)CC[C@H](C)c1c[nH]c2cc(Cl)c(OCCOc3ccn(C)n3)cc12
InChIInChI=1S/C20H24ClN3O3/c1-13(4-5-14(2)25)16-12-22-18-11-17(21)19(10-15(16)18)26-8-9-27-20-6-7-24(3)23-20/h6-7,10-13,22H,4-5,8-9H2,1-3H3/t13-/m0/s1
InChIKeyHBZUPRBGCRSQCG-ZDUSSCGKSA-N
MW389.88 g/mol
LogP4.49
Rot. Bonds9

About (5S)-5-[6-chloro-5-[2-(1-methylpyrazol-3-yl)oxyethoxy]-1H-indol-3-yl]hexan-2-one

(5S)-5-[6-chloro-5-[2-(1-methylpyrazol-3-yl)oxyethoxy]-1H-indol-3-yl]hexan-2-one (PubChem CID 158434049) has the molecular formula C20H24ClN3O3 and a molecular weight of 389.88 g/mol. Its IUPAC name is (5S)-5-[6-chloro-5-[2-(1-methylpyrazol-3-yl)oxyethoxy]-1H-indol-3-yl]hexan-2-one.

Molecular Properties

Compound Name(5S)-5-[6-chloro-5-[2-(1-methylpyrazol-3-yl)oxyethoxy]-1H-indol-3-yl]hexan-2-one
PubChem CID158434049
Molecular FormulaC20H24ClN3O3
Molecular Weight389.88 g/mol
Exact Mass389.15
IUPAC Name(5S)-5-[6-chloro-5-[2-(1-methylpyrazol-3-yl)oxyethoxy]-1H-indol-3-yl]hexan-2-one
SMILESCC(=O)CC[C@H](C)c1c[nH]c2cc(Cl)c(OCCOc3ccn(C)n3)cc12
InChIInChI=1S/C20H24ClN3O3/c1-13(4-5-14(2)25)16-12-22-18-11-17(21)19(10-15(16)18)26-8-9-27-20-6-7-24(3)23-20/h6-7,10-13,22H,4-5,8-9H2,1-3H3/t13-/m0/s1
InChIKeyHBZUPRBGCRSQCG-ZDUSSCGKSA-N
XLogP4.49
TPSA69.14 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.88
LogP ≤ 54.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-[(6-chloro-5-phenylmethoxy-1H-indol-3-yl)methyl]-2-[(dimethylamino)methyl]prop-2-enamide
CID 176115990
N-[(6-chloro-5-phenylmethoxy-1H-indol-3-yl)methyl]prop-2-enamide
CID 176115991
4-(6-chloro-5-ethoxy-7-fluoro-1H-indol-3-yl)-N-ethylbutanamide
CID 67673376
N-[2-[6-fluoro-5-[2-(1-methylpyrazol-3-yl)oxyethoxy]-1H-indol-3-yl]ethyl]acetamide
CID 122684763
2-[6-fluoro-5-[2-(1-methylpyrazol-3-yl)oxyethoxy]-1H-indol-3-yl]ethanamine
CID 122684766
N-[2-[6-fluoro-2-methyl-5-[2-(1-methylpyrazol-3-yl)oxyethoxy]-1H-indol-3-yl]ethyl]acetamide
CID 122684775
N-[(2R)-2-[6-fluoro-5-[2-(1-methylpyrazol-3-yl)oxyethoxy]-1H-indol-3-yl]propyl]acetamide
CID 122684790
2-[6-fluoro-2-methyl-5-[2-(1-methylpyrazol-3-yl)oxyethoxy]-1H-indol-3-yl]ethanamine
CID 122695261
N-[2-[6-fluoro-5-[2-(1-methylpyrazol-3-yl)oxyethoxy]-1H-indol-3-yl]ethyl]propanamide
CID 122697939
2,2-difluoro-N-[2-[5-[2-(1-methylpyrazol-3-yl)oxyethoxy]-1H-indol-3-yl]ethyl]acetamide
CID 122697970
2,2-difluoro-N-[2-[6-fluoro-5-[2-(1-methylpyrazol-3-yl)oxyethoxy]-1H-indol-3-yl]ethyl]acetamide
CID 122698025
N-[2-[6-fluoro-2-methyl-5-[2-(1-methylpyrazol-3-yl)oxyethoxy]-1H-indol-3-yl]ethyl]propanamide
CID 122698104

Frequently Asked Questions

What is the IUPAC name of (5S)-5-[6-chloro-5-[2-(1-methylpyrazol-3-yl)oxyethoxy]-1H-indol-3-yl]hexan-2-one?
The IUPAC name of (5S)-5-[6-chloro-5-[2-(1-methylpyrazol-3-yl)oxyethoxy]-1H-indol-3-yl]hexan-2-one (CID 158434049) is (5S)-5-[6-chloro-5-[2-(1-methylpyrazol-3-yl)oxyethoxy]-1H-indol-3-yl]hexan-2-one.
What is the SMILES notation for (5S)-5-[6-chloro-5-[2-(1-methylpyrazol-3-yl)oxyethoxy]-1H-indol-3-yl]hexan-2-one?
The canonical SMILES for (5S)-5-[6-chloro-5-[2-(1-methylpyrazol-3-yl)oxyethoxy]-1H-indol-3-yl]hexan-2-one is CC(=O)CC[C@H](C)c1c[nH]c2cc(Cl)c(OCCOc3ccn(C)n3)cc12.
What is the InChIKey of (5S)-5-[6-chloro-5-[2-(1-methylpyrazol-3-yl)oxyethoxy]-1H-indol-3-yl]hexan-2-one?
The InChIKey is HBZUPRBGCRSQCG-ZDUSSCGKSA-N. The full InChI is InChI=1S/C20H24ClN3O3/c1-13(4-5-14(2)25)16-12-22-18-11-17(21)19(10-15(16)18)26-8-9-27-20-6-7-24(3)23-20/h6-7,10-13,22H,4-5,8-9H2,1-3H3/t13-/m0/s1.
What are the key properties of (5S)-5-[6-chloro-5-[2-(1-methylpyrazol-3-yl)oxyethoxy]-1H-indol-3-yl]hexan-2-one?
(5S)-5-[6-chloro-5-[2-(1-methylpyrazol-3-yl)oxyethoxy]-1H-indol-3-yl]hexan-2-one has a molecular weight of 389.88 g/mol, XLogP of 4.49, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-5-[6-chloro-5-[2-(1-methylpyrazol-3-yl)oxyethoxy]-1H-indol-3-yl]hexan-2-one is sourced from PubChem (CID 158434049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).