(3S)-5-bromo-3-[(2S)-1-(4-chlorophenyl)-1-oxopropan-2-yl]-3-hydroxy-1-prop-2-ynylindol-2-one

C20H15BrClNO3 — CID 41338870

IUPAC(3S)-5-bromo-3-[(2S)-1-(4-chlorophenyl)-1-oxopropan-2-yl]-3-hydroxy-1-prop-2-ynylindol-2-one
SMILESC#CCN1C(=O)[C@](O)([C@H](C)C(=O)c2ccc(Cl)cc2)c2cc(Br)ccc21
InChIInChI=1S/C20H15BrClNO3/c1-3-10-23-17-9-6-14(21)11-16(17)20(26,19(23)25)12(2)18(24)13-4-7-15(22)8-5-13/h1,4-9,11-12,26H,10H2,2H3/t12-,20+/m1/s1
InChIKeyBXLZSYHJCGZPIG-ODXCJYRJSA-N
MW432.70 g/mol
LogP3.79
Rot. Bonds4

About (3S)-5-bromo-3-[(2S)-1-(4-chlorophenyl)-1-oxopropan-2-yl]-3-hydroxy-1-prop-2-ynylindol-2-one

(3S)-5-bromo-3-[(2S)-1-(4-chlorophenyl)-1-oxopropan-2-yl]-3-hydroxy-1-prop-2-ynylindol-2-one (PubChem CID 41338870) has the molecular formula C20H15BrClNO3 and a molecular weight of 432.70 g/mol. Its IUPAC name is (3S)-5-bromo-3-[(2S)-1-(4-chlorophenyl)-1-oxopropan-2-yl]-3-hydroxy-1-prop-2-ynylindol-2-one.

Molecular Properties

Compound Name(3S)-5-bromo-3-[(2S)-1-(4-chlorophenyl)-1-oxopropan-2-yl]-3-hydroxy-1-prop-2-ynylindol-2-one
PubChem CID41338870
Molecular FormulaC20H15BrClNO3
Molecular Weight432.70 g/mol
Exact Mass430.99
IUPAC Name(3S)-5-bromo-3-[(2S)-1-(4-chlorophenyl)-1-oxopropan-2-yl]-3-hydroxy-1-prop-2-ynylindol-2-one
SMILESC#CCN1C(=O)[C@](O)([C@H](C)C(=O)c2ccc(Cl)cc2)c2cc(Br)ccc21
InChIInChI=1S/C20H15BrClNO3/c1-3-10-23-17-9-6-14(21)11-16(17)20(26,19(23)25)12(2)18(24)13-4-7-15(22)8-5-13/h1,4-9,11-12,26H,10H2,2H3/t12-,20+/m1/s1
InChIKeyBXLZSYHJCGZPIG-ODXCJYRJSA-N
XLogP3.79
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.70
LogP ≤ 53.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3S)-5-bromo-3-[(2S)-1-(4-chlorophenyl)-1-oxopropan-2-yl]-3-hydroxy-1-prop-2-ynylindol-2-one?
The IUPAC name of (3S)-5-bromo-3-[(2S)-1-(4-chlorophenyl)-1-oxopropan-2-yl]-3-hydroxy-1-prop-2-ynylindol-2-one (CID 41338870) is (3S)-5-bromo-3-[(2S)-1-(4-chlorophenyl)-1-oxopropan-2-yl]-3-hydroxy-1-prop-2-ynylindol-2-one.
What is the SMILES notation for (3S)-5-bromo-3-[(2S)-1-(4-chlorophenyl)-1-oxopropan-2-yl]-3-hydroxy-1-prop-2-ynylindol-2-one?
The canonical SMILES for (3S)-5-bromo-3-[(2S)-1-(4-chlorophenyl)-1-oxopropan-2-yl]-3-hydroxy-1-prop-2-ynylindol-2-one is C#CCN1C(=O)[C@](O)([C@H](C)C(=O)c2ccc(Cl)cc2)c2cc(Br)ccc21.
What is the InChIKey of (3S)-5-bromo-3-[(2S)-1-(4-chlorophenyl)-1-oxopropan-2-yl]-3-hydroxy-1-prop-2-ynylindol-2-one?
The InChIKey is BXLZSYHJCGZPIG-ODXCJYRJSA-N. The full InChI is InChI=1S/C20H15BrClNO3/c1-3-10-23-17-9-6-14(21)11-16(17)20(26,19(23)25)12(2)18(24)13-4-7-15(22)8-5-13/h1,4-9,11-12,26H,10H2,2H3/t12-,20+/m1/s1.
What are the key properties of (3S)-5-bromo-3-[(2S)-1-(4-chlorophenyl)-1-oxopropan-2-yl]-3-hydroxy-1-prop-2-ynylindol-2-one?
(3S)-5-bromo-3-[(2S)-1-(4-chlorophenyl)-1-oxopropan-2-yl]-3-hydroxy-1-prop-2-ynylindol-2-one has a molecular weight of 432.70 g/mol, XLogP of 3.79, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-5-bromo-3-[(2S)-1-(4-chlorophenyl)-1-oxopropan-2-yl]-3-hydroxy-1-prop-2-ynylindol-2-one is sourced from PubChem (CID 41338870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).