1-[4-(4-chloroanilino)-2-methyl-6-(1H-pyrrol-2-yl)-3,4-dihydro-2H-quinolin-1-yl]ethanone

C22H22ClN3O — CID 67208060

IUPAC1-[4-(4-chloroanilino)-2-methyl-6-(1H-pyrrol-2-yl)-3,4-dihydro-2H-quinolin-1-yl]ethanone
SMILESCC(=O)N1c2ccc(-c3ccc[nH]3)cc2C(Nc2ccc(Cl)cc2)CC1C
InChIInChI=1S/C22H22ClN3O/c1-14-12-21(25-18-8-6-17(23)7-9-18)19-13-16(20-4-3-11-24-20)5-10-22(19)26(14)15(2)27/h3-11,13-14,21,24-25H,12H2,1-2H3
InChIKeyMEDVNROWQRCSOS-UHFFFAOYSA-N
MW379.89 g/mol
LogP5.63
Rot. Bonds3

About 1-[4-(4-chloroanilino)-2-methyl-6-(1H-pyrrol-2-yl)-3,4-dihydro-2H-quinolin-1-yl]ethanone

1-[4-(4-chloroanilino)-2-methyl-6-(1H-pyrrol-2-yl)-3,4-dihydro-2H-quinolin-1-yl]ethanone (PubChem CID 67208060) has the molecular formula C22H22ClN3O and a molecular weight of 379.89 g/mol. Its IUPAC name is 1-[4-(4-chloroanilino)-2-methyl-6-(1H-pyrrol-2-yl)-3,4-dihydro-2H-quinolin-1-yl]ethanone.

Molecular Properties

Compound Name1-[4-(4-chloroanilino)-2-methyl-6-(1H-pyrrol-2-yl)-3,4-dihydro-2H-quinolin-1-yl]ethanone
PubChem CID67208060
Molecular FormulaC22H22ClN3O
Molecular Weight379.89 g/mol
Exact Mass379.15
IUPAC Name1-[4-(4-chloroanilino)-2-methyl-6-(1H-pyrrol-2-yl)-3,4-dihydro-2H-quinolin-1-yl]ethanone
SMILESCC(=O)N1c2ccc(-c3ccc[nH]3)cc2C(Nc2ccc(Cl)cc2)CC1C
InChIInChI=1S/C22H22ClN3O/c1-14-12-21(25-18-8-6-17(23)7-9-18)19-13-16(20-4-3-11-24-20)5-10-22(19)26(14)15(2)27/h3-11,13-14,21,24-25H,12H2,1-2H3
InChIKeyMEDVNROWQRCSOS-UHFFFAOYSA-N
XLogP5.63
TPSA48.13 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500379.89
LogP ≤ 55.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(4-chloroanilino)-2-methyl-6-(1H-pyrrol-2-yl)-3,4-dihydro-2H-quinolin-1-yl]ethanone?
The IUPAC name of 1-[4-(4-chloroanilino)-2-methyl-6-(1H-pyrrol-2-yl)-3,4-dihydro-2H-quinolin-1-yl]ethanone (CID 67208060) is 1-[4-(4-chloroanilino)-2-methyl-6-(1H-pyrrol-2-yl)-3,4-dihydro-2H-quinolin-1-yl]ethanone.
What is the SMILES notation for 1-[4-(4-chloroanilino)-2-methyl-6-(1H-pyrrol-2-yl)-3,4-dihydro-2H-quinolin-1-yl]ethanone?
The canonical SMILES for 1-[4-(4-chloroanilino)-2-methyl-6-(1H-pyrrol-2-yl)-3,4-dihydro-2H-quinolin-1-yl]ethanone is CC(=O)N1c2ccc(-c3ccc[nH]3)cc2C(Nc2ccc(Cl)cc2)CC1C.
What is the InChIKey of 1-[4-(4-chloroanilino)-2-methyl-6-(1H-pyrrol-2-yl)-3,4-dihydro-2H-quinolin-1-yl]ethanone?
The InChIKey is MEDVNROWQRCSOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22ClN3O/c1-14-12-21(25-18-8-6-17(23)7-9-18)19-13-16(20-4-3-11-24-20)5-10-22(19)26(14)15(2)27/h3-11,13-14,21,24-25H,12H2,1-2H3.
What are the key properties of 1-[4-(4-chloroanilino)-2-methyl-6-(1H-pyrrol-2-yl)-3,4-dihydro-2H-quinolin-1-yl]ethanone?
1-[4-(4-chloroanilino)-2-methyl-6-(1H-pyrrol-2-yl)-3,4-dihydro-2H-quinolin-1-yl]ethanone has a molecular weight of 379.89 g/mol, XLogP of 5.63, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(4-chloroanilino)-2-methyl-6-(1H-pyrrol-2-yl)-3,4-dihydro-2H-quinolin-1-yl]ethanone is sourced from PubChem (CID 67208060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).