(3S)-3-hydroxy-3-[2-(3-methoxyphenyl)-2-oxoethyl]-1-(piperidin-1-ium-1-ylmethyl)indol-2-one

C23H27N2O4+ — CID 7680395

IUPAC(3S)-3-hydroxy-3-[2-(3-methoxyphenyl)-2-oxoethyl]-1-(piperidin-1-ium-1-ylmethyl)indol-2-one
SMILESCOc1cccc(C(=O)C[C@@]2(O)C(=O)N(C[NH+]3CCCCC3)c3ccccc32)c1
InChIInChI=1S/C23H26N2O4/c1-29-18-9-7-8-17(14-18)21(26)15-23(28)19-10-3-4-11-20(19)25(22(23)27)16-24-12-5-2-6-13-24/h3-4,7-11,14,28H,2,5-6,12-13,15-16H2,1H3/p+1/t23-/m0/s1
InChIKeyYEZGQMFWUREQRN-QHCPKHFHSA-O
MW395.48 g/mol
LogP1.53
Rot. Bonds6

About (3S)-3-hydroxy-3-[2-(3-methoxyphenyl)-2-oxoethyl]-1-(piperidin-1-ium-1-ylmethyl)indol-2-one

(3S)-3-hydroxy-3-[2-(3-methoxyphenyl)-2-oxoethyl]-1-(piperidin-1-ium-1-ylmethyl)indol-2-one (PubChem CID 7680395) has the molecular formula C23H27N2O4+ and a molecular weight of 395.48 g/mol. Its IUPAC name is (3S)-3-hydroxy-3-[2-(3-methoxyphenyl)-2-oxoethyl]-1-(piperidin-1-ium-1-ylmethyl)indol-2-one.

Molecular Properties

Compound Name(3S)-3-hydroxy-3-[2-(3-methoxyphenyl)-2-oxoethyl]-1-(piperidin-1-ium-1-ylmethyl)indol-2-one
PubChem CID7680395
Molecular FormulaC23H27N2O4+
Molecular Weight395.48 g/mol
Exact Mass395.20
IUPAC Name(3S)-3-hydroxy-3-[2-(3-methoxyphenyl)-2-oxoethyl]-1-(piperidin-1-ium-1-ylmethyl)indol-2-one
SMILESCOc1cccc(C(=O)C[C@@]2(O)C(=O)N(C[NH+]3CCCCC3)c3ccccc32)c1
InChIInChI=1S/C23H26N2O4/c1-29-18-9-7-8-17(14-18)21(26)15-23(28)19-10-3-4-11-20(19)25(22(23)27)16-24-12-5-2-6-13-24/h3-4,7-11,14,28H,2,5-6,12-13,15-16H2,1H3/p+1/t23-/m0/s1
InChIKeyYEZGQMFWUREQRN-QHCPKHFHSA-O
XLogP1.53
TPSA71.28 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.48
LogP ≤ 51.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (3S)-3-hydroxy-3-[2-(3-methoxyphenyl)-2-oxoethyl]-1-(piperidin-1-ium-1-ylmethyl)indol-2-one with MolForge

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Related Compounds

3-hydroxy-3-[2-(3-methoxyphenyl)-2-oxoethyl]-1-(2-methylprop-2-enyl)indol-2-one
CID 17078138
(3R)-3-hydroxy-3-[2-(3-methoxyphenyl)-2-oxoethyl]-1-(2-phenylethyl)indol-2-one
CID 1320074
(3R)-3-[2-(4-ethylphenyl)-2-oxoethyl]-3-hydroxy-1-(piperidin-1-ium-1-ylmethyl)indol-2-one
CID 6985575
3-hydroxy-1-(morpholin-4-ium-4-ylmethyl)-3-phenacylindol-2-one
CID 5053139
(3R)-3-[2-(furan-2-yl)-2-oxoethyl]-3-hydroxy-1-(piperidin-1-ium-1-ylmethyl)indol-2-one
CID 9350088
(3R)-3-hydroxy-3-[2-(2-methoxyphenyl)-2-oxoethyl]-1-(morpholin-4-ium-4-ylmethyl)indol-2-one
CID 7288185
(3S)-3-[2-(4-ethylphenyl)-2-oxoethyl]-1-[(4-ethylpiperazine-1,4-diium-1-yl)methyl]-3-hydroxyindol-2-one
CID 7583733
3-[2-(4-tert-butylphenyl)-2-oxoethyl]-3-hydroxy-1-(morpholin-4-ium-4-ylmethyl)indol-2-one
CID 5212720
(3R)-5-bromo-1-butyl-3-hydroxy-3-[2-(3-methoxyphenyl)-2-oxoethyl]indol-2-one
CID 41138575
3-hydroxy-1-(2-methylpropyl)-3-(2-naphthalen-2-yl-2-oxoethyl)indol-2-one
CID 45259080
(3R)-3-[2-(3,4-dimethoxyphenyl)-2-oxoethyl]-3-hydroxy-1-(2-phenoxyethyl)indol-2-one
CID 40899465
3-hydroxy-3-[2-(4-methoxyphenyl)-2-oxoethyl]-1-prop-2-enylindol-2-one
CID 3150787

Frequently Asked Questions

What is the IUPAC name of (3S)-3-hydroxy-3-[2-(3-methoxyphenyl)-2-oxoethyl]-1-(piperidin-1-ium-1-ylmethyl)indol-2-one?
The IUPAC name of (3S)-3-hydroxy-3-[2-(3-methoxyphenyl)-2-oxoethyl]-1-(piperidin-1-ium-1-ylmethyl)indol-2-one (CID 7680395) is (3S)-3-hydroxy-3-[2-(3-methoxyphenyl)-2-oxoethyl]-1-(piperidin-1-ium-1-ylmethyl)indol-2-one.
What is the SMILES notation for (3S)-3-hydroxy-3-[2-(3-methoxyphenyl)-2-oxoethyl]-1-(piperidin-1-ium-1-ylmethyl)indol-2-one?
The canonical SMILES for (3S)-3-hydroxy-3-[2-(3-methoxyphenyl)-2-oxoethyl]-1-(piperidin-1-ium-1-ylmethyl)indol-2-one is COc1cccc(C(=O)C[C@@]2(O)C(=O)N(C[NH+]3CCCCC3)c3ccccc32)c1.
What is the InChIKey of (3S)-3-hydroxy-3-[2-(3-methoxyphenyl)-2-oxoethyl]-1-(piperidin-1-ium-1-ylmethyl)indol-2-one?
The InChIKey is YEZGQMFWUREQRN-QHCPKHFHSA-O. The full InChI is InChI=1S/C23H26N2O4/c1-29-18-9-7-8-17(14-18)21(26)15-23(28)19-10-3-4-11-20(19)25(22(23)27)16-24-12-5-2-6-13-24/h3-4,7-11,14,28H,2,5-6,12-13,15-16H2,1H3/p+1/t23-/m0/s1.
What are the key properties of (3S)-3-hydroxy-3-[2-(3-methoxyphenyl)-2-oxoethyl]-1-(piperidin-1-ium-1-ylmethyl)indol-2-one?
(3S)-3-hydroxy-3-[2-(3-methoxyphenyl)-2-oxoethyl]-1-(piperidin-1-ium-1-ylmethyl)indol-2-one has a molecular weight of 395.48 g/mol, XLogP of 1.53, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-hydroxy-3-[2-(3-methoxyphenyl)-2-oxoethyl]-1-(piperidin-1-ium-1-ylmethyl)indol-2-one is sourced from PubChem (CID 7680395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).