(2S)-2-[3-(hydroxymethyl)anilino]-1-(1H-indol-3-yl)-2-phenylethanone

C23H20N2O2 — CID 41146002

IUPAC(2S)-2-[3-(hydroxymethyl)anilino]-1-(1H-indol-3-yl)-2-phenylethanone
SMILESO=C(c1c[nH]c2ccccc12)[C@@H](Nc1cccc(CO)c1)c1ccccc1
InChIInChI=1S/C23H20N2O2/c26-15-16-7-6-10-18(13-16)25-22(17-8-2-1-3-9-17)23(27)20-14-24-21-12-5-4-11-19(20)21/h1-14,22,24-26H,15H2/t22-/m0/s1
InChIKeyPVBVIWCRDISUGR-QFIPXVFZSA-N
MW356.43 g/mol
LogP4.70
Rot. Bonds6

About (2S)-2-[3-(hydroxymethyl)anilino]-1-(1H-indol-3-yl)-2-phenylethanone

(2S)-2-[3-(hydroxymethyl)anilino]-1-(1H-indol-3-yl)-2-phenylethanone (PubChem CID 41146002) has the molecular formula C23H20N2O2 and a molecular weight of 356.43 g/mol. Its IUPAC name is (2S)-2-[3-(hydroxymethyl)anilino]-1-(1H-indol-3-yl)-2-phenylethanone.

Molecular Properties

Compound Name(2S)-2-[3-(hydroxymethyl)anilino]-1-(1H-indol-3-yl)-2-phenylethanone
PubChem CID41146002
Molecular FormulaC23H20N2O2
Molecular Weight356.43 g/mol
Exact Mass356.15
IUPAC Name(2S)-2-[3-(hydroxymethyl)anilino]-1-(1H-indol-3-yl)-2-phenylethanone
SMILESO=C(c1c[nH]c2ccccc12)[C@@H](Nc1cccc(CO)c1)c1ccccc1
InChIInChI=1S/C23H20N2O2/c26-15-16-7-6-10-18(13-16)25-22(17-8-2-1-3-9-17)23(27)20-14-24-21-12-5-4-11-19(20)21/h1-14,22,24-26H,15H2/t22-/m0/s1
InChIKeyPVBVIWCRDISUGR-QFIPXVFZSA-N
XLogP4.70
TPSA65.12 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.43
LogP ≤ 54.70
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

2-(3-hydroxyanilino)-1-(1H-indol-3-yl)-2-phenylethanone
CID 86729082
1-(1H-indol-3-yl)-2-(3-methylsulfonylanilino)-2-phenylethanone
CID 86728635
(2R)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)-1-(1H-indol-3-yl)-2-phenylethanone
CID 39912469
1-(1H-indol-3-yl)-2-(3-methoxyanilino)-2-pyridin-3-ylethanone
CID 71542830
3-fluoro-N-[2-(1H-indol-3-yl)-1-phenylprop-2-enyl]aniline
CID 139374318
1-(6-isocyano-1H-indol-3-yl)-2-(3-methoxyanilino)-2-phenylethanone
CID 123459596
1-(1H-indol-3-yl)-2-[3-methoxy-5-[2-[(2-methylpropan-2-yl)oxy]ethoxy]anilino]-2-phenylethanone
CID 86728918
(2R)-1-(1H-indol-3-yl)-2-(2-methoxyethylamino)-2-phenylethanone
CID 9356665
1-(7-fluoro-1H-indol-3-yl)-2-(3-methoxyanilino)-2-phenylethanone
CID 86728829
1-(1H-indol-3-yl)-2-phenyl-2-(2-pyridin-3-ylethylamino)ethanone
CID 139422871
1-(1H-indol-3-yl)-2-[(4-methoxy-6-methylpyrimidin-2-yl)amino]-2-phenylethanone
CID 86728658
2-(furan-2-yl)-1-(1H-indol-3-yl)-2-(3-methoxyanilino)ethanone
CID 86728606

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[3-(hydroxymethyl)anilino]-1-(1H-indol-3-yl)-2-phenylethanone?
The IUPAC name of (2S)-2-[3-(hydroxymethyl)anilino]-1-(1H-indol-3-yl)-2-phenylethanone (CID 41146002) is (2S)-2-[3-(hydroxymethyl)anilino]-1-(1H-indol-3-yl)-2-phenylethanone.
What is the SMILES notation for (2S)-2-[3-(hydroxymethyl)anilino]-1-(1H-indol-3-yl)-2-phenylethanone?
The canonical SMILES for (2S)-2-[3-(hydroxymethyl)anilino]-1-(1H-indol-3-yl)-2-phenylethanone is O=C(c1c[nH]c2ccccc12)[C@@H](Nc1cccc(CO)c1)c1ccccc1.
What is the InChIKey of (2S)-2-[3-(hydroxymethyl)anilino]-1-(1H-indol-3-yl)-2-phenylethanone?
The InChIKey is PVBVIWCRDISUGR-QFIPXVFZSA-N. The full InChI is InChI=1S/C23H20N2O2/c26-15-16-7-6-10-18(13-16)25-22(17-8-2-1-3-9-17)23(27)20-14-24-21-12-5-4-11-19(20)21/h1-14,22,24-26H,15H2/t22-/m0/s1.
What are the key properties of (2S)-2-[3-(hydroxymethyl)anilino]-1-(1H-indol-3-yl)-2-phenylethanone?
(2S)-2-[3-(hydroxymethyl)anilino]-1-(1H-indol-3-yl)-2-phenylethanone has a molecular weight of 356.43 g/mol, XLogP of 4.70, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[3-(hydroxymethyl)anilino]-1-(1H-indol-3-yl)-2-phenylethanone is sourced from PubChem (CID 41146002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).