(3S)-3-hydroxy-3-[2-oxo-2-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]-1-prop-2-ynylindol-2-one

C23H21NO3 — CID 1162558

IUPAC(3S)-3-hydroxy-3-[2-oxo-2-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]-1-prop-2-ynylindol-2-one
SMILESC#CCN1C(=O)[C@](O)(CC(=O)c2ccc3c(c2)CCCC3)c2ccccc21
InChIInChI=1S/C23H21NO3/c1-2-13-24-20-10-6-5-9-19(20)23(27,22(24)26)15-21(25)18-12-11-16-7-3-4-8-17(16)14-18/h1,5-6,9-12,14,27H,3-4,7-8,13,15H2/t23-/m0/s1
InChIKeyUMPKHGZYBMEVJB-QHCPKHFHSA-N
MW359.43 g/mol
LogP3.01
Rot. Bonds4

About (3S)-3-hydroxy-3-[2-oxo-2-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]-1-prop-2-ynylindol-2-one

(3S)-3-hydroxy-3-[2-oxo-2-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]-1-prop-2-ynylindol-2-one (PubChem CID 1162558) has the molecular formula C23H21NO3 and a molecular weight of 359.43 g/mol. Its IUPAC name is (3S)-3-hydroxy-3-[2-oxo-2-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]-1-prop-2-ynylindol-2-one.

Molecular Properties

Compound Name(3S)-3-hydroxy-3-[2-oxo-2-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]-1-prop-2-ynylindol-2-one
PubChem CID1162558
Molecular FormulaC23H21NO3
Molecular Weight359.43 g/mol
Exact Mass359.15
IUPAC Name(3S)-3-hydroxy-3-[2-oxo-2-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]-1-prop-2-ynylindol-2-one
SMILESC#CCN1C(=O)[C@](O)(CC(=O)c2ccc3c(c2)CCCC3)c2ccccc21
InChIInChI=1S/C23H21NO3/c1-2-13-24-20-10-6-5-9-19(20)23(27,22(24)26)15-21(25)18-12-11-16-7-3-4-8-17(16)14-18/h1,5-6,9-12,14,27H,3-4,7-8,13,15H2/t23-/m0/s1
InChIKeyUMPKHGZYBMEVJB-QHCPKHFHSA-N
XLogP3.01
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.43
LogP ≤ 53.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[3-hydroxy-2-oxo-3-[2-oxo-2-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]indol-1-yl]acetamide
CID 2925295
2-[(3R)-3-hydroxy-2-oxo-3-[2-oxo-2-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]indol-1-yl]acetamide
CID 1075392
methyl 2-[(3S)-3-hydroxy-2-oxo-3-[2-oxo-2-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]indol-1-yl]acetate
CID 7281577
3-hydroxy-3-[2-(4-methylphenyl)-2-oxoethyl]-1-prop-2-ynylindol-2-one
CID 2898172
(3S)-3-hydroxy-1-methyl-3-[2-oxo-2-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]indol-2-one
CID 772929
(3R)-3-hydroxy-1-[(2-methylphenyl)methyl]-3-[2-oxo-2-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]indol-2-one
CID 1216212
(3R)-3-hydroxy-3-[2-oxo-2-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]-1-(3-phenylpropyl)indol-2-one
CID 41339128
3-hydroxy-1-[(4-methylpiperazin-1-yl)methyl]-3-[2-oxo-2-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]indol-2-one
CID 17131195
3-hydroxy-1-[(2-methylpiperidin-1-yl)methyl]-3-[2-oxo-2-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]indol-2-one
CID 17131219
(3S)-3-[2-[4-(dimethylamino)phenyl]-2-oxoethyl]-3-hydroxy-1-prop-2-ynylindol-2-one
CID 726675
(3R)-3-[2-(4-ethoxyphenyl)-2-oxoethyl]-3-hydroxy-1-prop-2-ynylindol-2-one
CID 797964
3-hydroxy-3-(2-naphthalen-1-yl-2-oxoethyl)-1-prop-2-ynylindol-2-one
CID 2916006

Frequently Asked Questions

What is the IUPAC name of (3S)-3-hydroxy-3-[2-oxo-2-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]-1-prop-2-ynylindol-2-one?
The IUPAC name of (3S)-3-hydroxy-3-[2-oxo-2-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]-1-prop-2-ynylindol-2-one (CID 1162558) is (3S)-3-hydroxy-3-[2-oxo-2-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]-1-prop-2-ynylindol-2-one.
What is the SMILES notation for (3S)-3-hydroxy-3-[2-oxo-2-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]-1-prop-2-ynylindol-2-one?
The canonical SMILES for (3S)-3-hydroxy-3-[2-oxo-2-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]-1-prop-2-ynylindol-2-one is C#CCN1C(=O)[C@](O)(CC(=O)c2ccc3c(c2)CCCC3)c2ccccc21.
What is the InChIKey of (3S)-3-hydroxy-3-[2-oxo-2-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]-1-prop-2-ynylindol-2-one?
The InChIKey is UMPKHGZYBMEVJB-QHCPKHFHSA-N. The full InChI is InChI=1S/C23H21NO3/c1-2-13-24-20-10-6-5-9-19(20)23(27,22(24)26)15-21(25)18-12-11-16-7-3-4-8-17(16)14-18/h1,5-6,9-12,14,27H,3-4,7-8,13,15H2/t23-/m0/s1.
What are the key properties of (3S)-3-hydroxy-3-[2-oxo-2-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]-1-prop-2-ynylindol-2-one?
(3S)-3-hydroxy-3-[2-oxo-2-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]-1-prop-2-ynylindol-2-one has a molecular weight of 359.43 g/mol, XLogP of 3.01, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-hydroxy-3-[2-oxo-2-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]-1-prop-2-ynylindol-2-one is sourced from PubChem (CID 1162558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).