(R)-N-[(3R)-1-benzyl-4-chloro-2-oxo-3-(2-phenylethynyl)indol-3-yl]-2-methylpropane-2-sulfinamide

C27H25ClN2O2S — CID 57382124

IUPAC(R)-N-[(3R)-1-benzyl-4-chloro-2-oxo-3-(2-phenylethynyl)indol-3-yl]-2-methylpropane-2-sulfinamide
SMILESCC(C)(C)[S@@](=O)N[C@@]1(C#Cc2ccccc2)C(=O)N(Cc2ccccc2)c2cccc(Cl)c21
InChIInChI=1S/C27H25ClN2O2S/c1-26(2,3)33(32)29-27(18-17-20-11-6-4-7-12-20)24-22(28)15-10-16-23(24)30(25(27)31)19-21-13-8-5-9-14-21/h4-16,29H,19H2,1-3H3/t27-,33-/m1/s1
InChIKeyIFAJHXAMZOKWTQ-ZORMNXRFSA-N
MW477.03 g/mol
LogP5.19
Rot. Bonds4

About (R)-N-[(3R)-1-benzyl-4-chloro-2-oxo-3-(2-phenylethynyl)indol-3-yl]-2-methylpropane-2-sulfinamide

(R)-N-[(3R)-1-benzyl-4-chloro-2-oxo-3-(2-phenylethynyl)indol-3-yl]-2-methylpropane-2-sulfinamide (PubChem CID 57382124) has the molecular formula C27H25ClN2O2S and a molecular weight of 477.03 g/mol. Its IUPAC name is (R)-N-[(3R)-1-benzyl-4-chloro-2-oxo-3-(2-phenylethynyl)indol-3-yl]-2-methylpropane-2-sulfinamide.

Molecular Properties

Compound Name(R)-N-[(3R)-1-benzyl-4-chloro-2-oxo-3-(2-phenylethynyl)indol-3-yl]-2-methylpropane-2-sulfinamide
PubChem CID57382124
Molecular FormulaC27H25ClN2O2S
Molecular Weight477.03 g/mol
Exact Mass476.13
IUPAC Name(R)-N-[(3R)-1-benzyl-4-chloro-2-oxo-3-(2-phenylethynyl)indol-3-yl]-2-methylpropane-2-sulfinamide
SMILESCC(C)(C)[S@@](=O)N[C@@]1(C#Cc2ccccc2)C(=O)N(Cc2ccccc2)c2cccc(Cl)c21
InChIInChI=1S/C27H25ClN2O2S/c1-26(2,3)33(32)29-27(18-17-20-11-6-4-7-12-20)24-22(28)15-10-16-23(24)30(25(27)31)19-21-13-8-5-9-14-21/h4-16,29H,19H2,1-3H3/t27-,33-/m1/s1
InChIKeyIFAJHXAMZOKWTQ-ZORMNXRFSA-N
XLogP5.19
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500477.03
LogP ≤ 55.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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 (R)-N-[(3R)-1-benzyl-4-chloro-2-oxo-3-(2-phenylethynyl)indol-3-yl]-2-methylpropane-2-sulfinamide?
The IUPAC name of (R)-N-[(3R)-1-benzyl-4-chloro-2-oxo-3-(2-phenylethynyl)indol-3-yl]-2-methylpropane-2-sulfinamide (CID 57382124) is (R)-N-[(3R)-1-benzyl-4-chloro-2-oxo-3-(2-phenylethynyl)indol-3-yl]-2-methylpropane-2-sulfinamide.
What is the SMILES notation for (R)-N-[(3R)-1-benzyl-4-chloro-2-oxo-3-(2-phenylethynyl)indol-3-yl]-2-methylpropane-2-sulfinamide?
The canonical SMILES for (R)-N-[(3R)-1-benzyl-4-chloro-2-oxo-3-(2-phenylethynyl)indol-3-yl]-2-methylpropane-2-sulfinamide is CC(C)(C)[S@@](=O)N[C@@]1(C#Cc2ccccc2)C(=O)N(Cc2ccccc2)c2cccc(Cl)c21.
What is the InChIKey of (R)-N-[(3R)-1-benzyl-4-chloro-2-oxo-3-(2-phenylethynyl)indol-3-yl]-2-methylpropane-2-sulfinamide?
The InChIKey is IFAJHXAMZOKWTQ-ZORMNXRFSA-N. The full InChI is InChI=1S/C27H25ClN2O2S/c1-26(2,3)33(32)29-27(18-17-20-11-6-4-7-12-20)24-22(28)15-10-16-23(24)30(25(27)31)19-21-13-8-5-9-14-21/h4-16,29H,19H2,1-3H3/t27-,33-/m1/s1.
What are the key properties of (R)-N-[(3R)-1-benzyl-4-chloro-2-oxo-3-(2-phenylethynyl)indol-3-yl]-2-methylpropane-2-sulfinamide?
(R)-N-[(3R)-1-benzyl-4-chloro-2-oxo-3-(2-phenylethynyl)indol-3-yl]-2-methylpropane-2-sulfinamide has a molecular weight of 477.03 g/mol, XLogP of 5.19, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (R)-N-[(3R)-1-benzyl-4-chloro-2-oxo-3-(2-phenylethynyl)indol-3-yl]-2-methylpropane-2-sulfinamide is sourced from PubChem (CID 57382124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).