5-chloro-1-[(2S,4R)-2-methyl-1-(4-methylbenzoyl)-3,4-dihydro-2H-quinolin-4-yl]-3H-indol-2-one

C26H23ClN2O2 — CID 58859925

IUPAC5-chloro-1-[(2S,4R)-2-methyl-1-(4-methylbenzoyl)-3,4-dihydro-2H-quinolin-4-yl]-3H-indol-2-one
SMILESCc1ccc(C(=O)N2c3ccccc3[C@H](N3C(=O)Cc4cc(Cl)ccc43)C[C@@H]2C)cc1
InChIInChI=1S/C26H23ClN2O2/c1-16-7-9-18(10-8-16)26(31)28-17(2)13-24(21-5-3-4-6-23(21)28)29-22-12-11-20(27)14-19(22)15-25(29)30/h3-12,14,17,24H,13,15H2,1-2H3/t17-,24+/m0/s1
InChIKeyNZLTZUYJAGCDME-BXKMTCNYSA-N
MW430.94 g/mol
LogP5.72
Rot. Bonds2

About 5-chloro-1-[(2S,4R)-2-methyl-1-(4-methylbenzoyl)-3,4-dihydro-2H-quinolin-4-yl]-3H-indol-2-one

5-chloro-1-[(2S,4R)-2-methyl-1-(4-methylbenzoyl)-3,4-dihydro-2H-quinolin-4-yl]-3H-indol-2-one (PubChem CID 58859925) has the molecular formula C26H23ClN2O2 and a molecular weight of 430.94 g/mol. Its IUPAC name is 5-chloro-1-[(2S,4R)-2-methyl-1-(4-methylbenzoyl)-3,4-dihydro-2H-quinolin-4-yl]-3H-indol-2-one.

Molecular Properties

Compound Name5-chloro-1-[(2S,4R)-2-methyl-1-(4-methylbenzoyl)-3,4-dihydro-2H-quinolin-4-yl]-3H-indol-2-one
PubChem CID58859925
Molecular FormulaC26H23ClN2O2
Molecular Weight430.94 g/mol
Exact Mass430.14
IUPAC Name5-chloro-1-[(2S,4R)-2-methyl-1-(4-methylbenzoyl)-3,4-dihydro-2H-quinolin-4-yl]-3H-indol-2-one
SMILESCc1ccc(C(=O)N2c3ccccc3[C@H](N3C(=O)Cc4cc(Cl)ccc43)C[C@@H]2C)cc1
InChIInChI=1S/C26H23ClN2O2/c1-16-7-9-18(10-8-16)26(31)28-17(2)13-24(21-5-3-4-6-23(21)28)29-22-12-11-20(27)14-19(22)15-25(29)30/h3-12,14,17,24H,13,15H2,1-2H3/t17-,24+/m0/s1
InChIKeyNZLTZUYJAGCDME-BXKMTCNYSA-N
XLogP5.72
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500430.94
LogP ≤ 55.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-1-[(2S,4R)-2-methyl-1-(4-methylbenzoyl)-3,4-dihydro-2H-quinolin-4-yl]-3H-indol-2-one?
The IUPAC name of 5-chloro-1-[(2S,4R)-2-methyl-1-(4-methylbenzoyl)-3,4-dihydro-2H-quinolin-4-yl]-3H-indol-2-one (CID 58859925) is 5-chloro-1-[(2S,4R)-2-methyl-1-(4-methylbenzoyl)-3,4-dihydro-2H-quinolin-4-yl]-3H-indol-2-one.
What is the SMILES notation for 5-chloro-1-[(2S,4R)-2-methyl-1-(4-methylbenzoyl)-3,4-dihydro-2H-quinolin-4-yl]-3H-indol-2-one?
The canonical SMILES for 5-chloro-1-[(2S,4R)-2-methyl-1-(4-methylbenzoyl)-3,4-dihydro-2H-quinolin-4-yl]-3H-indol-2-one is Cc1ccc(C(=O)N2c3ccccc3[C@H](N3C(=O)Cc4cc(Cl)ccc43)C[C@@H]2C)cc1.
What is the InChIKey of 5-chloro-1-[(2S,4R)-2-methyl-1-(4-methylbenzoyl)-3,4-dihydro-2H-quinolin-4-yl]-3H-indol-2-one?
The InChIKey is NZLTZUYJAGCDME-BXKMTCNYSA-N. The full InChI is InChI=1S/C26H23ClN2O2/c1-16-7-9-18(10-8-16)26(31)28-17(2)13-24(21-5-3-4-6-23(21)28)29-22-12-11-20(27)14-19(22)15-25(29)30/h3-12,14,17,24H,13,15H2,1-2H3/t17-,24+/m0/s1.
What are the key properties of 5-chloro-1-[(2S,4R)-2-methyl-1-(4-methylbenzoyl)-3,4-dihydro-2H-quinolin-4-yl]-3H-indol-2-one?
5-chloro-1-[(2S,4R)-2-methyl-1-(4-methylbenzoyl)-3,4-dihydro-2H-quinolin-4-yl]-3H-indol-2-one has a molecular weight of 430.94 g/mol, XLogP of 5.72, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-1-[(2S,4R)-2-methyl-1-(4-methylbenzoyl)-3,4-dihydro-2H-quinolin-4-yl]-3H-indol-2-one is sourced from PubChem (CID 58859925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).