(5S)-5-tert-butyl-3-(3-chloro-4-methylanilino)-1-(3-chloro-4-methylphenyl)-5,6-dihydro-4H-indol-2-one

C26H28Cl2N2O — CID 25300799

IUPAC(5S)-5-tert-butyl-3-(3-chloro-4-methylanilino)-1-(3-chloro-4-methylphenyl)-5,6-dihydro-4H-indol-2-one
SMILESCc1ccc(NC2=C3C[C@@H](C(C)(C)C)CC=C3N(c3ccc(C)c(Cl)c3)C2=O)cc1Cl
InChIInChI=1S/C26H28Cl2N2O/c1-15-6-9-18(13-21(15)27)29-24-20-12-17(26(3,4)5)8-11-23(20)30(25(24)31)19-10-7-16(2)22(28)14-19/h6-7,9-11,13-14,17,29H,8,12H2,1-5H3/t17-/m0/s1
InChIKeyNGRQBYCESHRTTR-KRWDZBQOSA-N
MW455.43 g/mol
LogP7.66
Rot. Bonds3

About (5S)-5-tert-butyl-3-(3-chloro-4-methylanilino)-1-(3-chloro-4-methylphenyl)-5,6-dihydro-4H-indol-2-one

(5S)-5-tert-butyl-3-(3-chloro-4-methylanilino)-1-(3-chloro-4-methylphenyl)-5,6-dihydro-4H-indol-2-one (PubChem CID 25300799) has the molecular formula C26H28Cl2N2O and a molecular weight of 455.43 g/mol. Its IUPAC name is (5S)-5-tert-butyl-3-(3-chloro-4-methylanilino)-1-(3-chloro-4-methylphenyl)-5,6-dihydro-4H-indol-2-one.

Molecular Properties

Compound Name(5S)-5-tert-butyl-3-(3-chloro-4-methylanilino)-1-(3-chloro-4-methylphenyl)-5,6-dihydro-4H-indol-2-one
PubChem CID25300799
Molecular FormulaC26H28Cl2N2O
Molecular Weight455.43 g/mol
Exact Mass454.16
IUPAC Name(5S)-5-tert-butyl-3-(3-chloro-4-methylanilino)-1-(3-chloro-4-methylphenyl)-5,6-dihydro-4H-indol-2-one
SMILESCc1ccc(NC2=C3C[C@@H](C(C)(C)C)CC=C3N(c3ccc(C)c(Cl)c3)C2=O)cc1Cl
InChIInChI=1S/C26H28Cl2N2O/c1-15-6-9-18(13-21(15)27)29-24-20-12-17(26(3,4)5)8-11-23(20)30(25(24)31)19-10-7-16(2)22(28)14-19/h6-7,9-11,13-14,17,29H,8,12H2,1-5H3/t17-/m0/s1
InChIKeyNGRQBYCESHRTTR-KRWDZBQOSA-N
XLogP7.66
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500455.43
LogP ≤ 57.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (5S)-5-tert-butyl-3-(3-chloro-4-methylanilino)-1-(3-chloro-4-methylphenyl)-5,6-dihydro-4H-indol-2-one?
The IUPAC name of (5S)-5-tert-butyl-3-(3-chloro-4-methylanilino)-1-(3-chloro-4-methylphenyl)-5,6-dihydro-4H-indol-2-one (CID 25300799) is (5S)-5-tert-butyl-3-(3-chloro-4-methylanilino)-1-(3-chloro-4-methylphenyl)-5,6-dihydro-4H-indol-2-one.
What is the SMILES notation for (5S)-5-tert-butyl-3-(3-chloro-4-methylanilino)-1-(3-chloro-4-methylphenyl)-5,6-dihydro-4H-indol-2-one?
The canonical SMILES for (5S)-5-tert-butyl-3-(3-chloro-4-methylanilino)-1-(3-chloro-4-methylphenyl)-5,6-dihydro-4H-indol-2-one is Cc1ccc(NC2=C3C[C@@H](C(C)(C)C)CC=C3N(c3ccc(C)c(Cl)c3)C2=O)cc1Cl.
What is the InChIKey of (5S)-5-tert-butyl-3-(3-chloro-4-methylanilino)-1-(3-chloro-4-methylphenyl)-5,6-dihydro-4H-indol-2-one?
The InChIKey is NGRQBYCESHRTTR-KRWDZBQOSA-N. The full InChI is InChI=1S/C26H28Cl2N2O/c1-15-6-9-18(13-21(15)27)29-24-20-12-17(26(3,4)5)8-11-23(20)30(25(24)31)19-10-7-16(2)22(28)14-19/h6-7,9-11,13-14,17,29H,8,12H2,1-5H3/t17-/m0/s1.
What are the key properties of (5S)-5-tert-butyl-3-(3-chloro-4-methylanilino)-1-(3-chloro-4-methylphenyl)-5,6-dihydro-4H-indol-2-one?
(5S)-5-tert-butyl-3-(3-chloro-4-methylanilino)-1-(3-chloro-4-methylphenyl)-5,6-dihydro-4H-indol-2-one has a molecular weight of 455.43 g/mol, XLogP of 7.66, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-5-tert-butyl-3-(3-chloro-4-methylanilino)-1-(3-chloro-4-methylphenyl)-5,6-dihydro-4H-indol-2-one is sourced from PubChem (CID 25300799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).