1-[3-[1-(2,4-dichlorophenyl)-2,3-dihydroindol-6-yl]phenyl]-4-(dimethylamino)butan-1-one

C26H26Cl2N2O — CID 58285012

IUPAC1-[3-[1-(2,4-dichlorophenyl)-2,3-dihydroindol-6-yl]phenyl]-4-(dimethylamino)butan-1-one
SMILESCN(C)CCCC(=O)c1cccc(-c2ccc3c(c2)N(c2ccc(Cl)cc2Cl)CC3)c1
InChIInChI=1S/C26H26Cl2N2O/c1-29(2)13-4-7-26(31)21-6-3-5-19(15-21)20-9-8-18-12-14-30(25(18)16-20)24-11-10-22(27)17-23(24)28/h3,5-6,8-11,15-17H,4,7,12-14H2,1-2H3
InChIKeyDNYXXBLQNMEUQP-UHFFFAOYSA-N
MW453.41 g/mol
LogP6.88
Rot. Bonds7

About 1-[3-[1-(2,4-dichlorophenyl)-2,3-dihydroindol-6-yl]phenyl]-4-(dimethylamino)butan-1-one

1-[3-[1-(2,4-dichlorophenyl)-2,3-dihydroindol-6-yl]phenyl]-4-(dimethylamino)butan-1-one (PubChem CID 58285012) has the molecular formula C26H26Cl2N2O and a molecular weight of 453.41 g/mol. Its IUPAC name is 1-[3-[1-(2,4-dichlorophenyl)-2,3-dihydroindol-6-yl]phenyl]-4-(dimethylamino)butan-1-one.

Molecular Properties

Compound Name1-[3-[1-(2,4-dichlorophenyl)-2,3-dihydroindol-6-yl]phenyl]-4-(dimethylamino)butan-1-one
PubChem CID58285012
Molecular FormulaC26H26Cl2N2O
Molecular Weight453.41 g/mol
Exact Mass452.14
IUPAC Name1-[3-[1-(2,4-dichlorophenyl)-2,3-dihydroindol-6-yl]phenyl]-4-(dimethylamino)butan-1-one
SMILESCN(C)CCCC(=O)c1cccc(-c2ccc3c(c2)N(c2ccc(Cl)cc2Cl)CC3)c1
InChIInChI=1S/C26H26Cl2N2O/c1-29(2)13-4-7-26(31)21-6-3-5-19(15-21)20-9-8-18-12-14-30(25(18)16-20)24-11-10-22(27)17-23(24)28/h3,5-6,8-11,15-17H,4,7,12-14H2,1-2H3
InChIKeyDNYXXBLQNMEUQP-UHFFFAOYSA-N
XLogP6.88
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500453.41
LogP ≤ 56.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 1-[3-[1-(2,4-dichlorophenyl)-2,3-dihydroindol-6-yl]phenyl]-4-(dimethylamino)butan-1-one with MolForge

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Related Compounds

5-[3-[1-(2,4-dichlorophenyl)-2,3-dihydroindol-6-yl]phenyl]-5-oxopentanenitrile
CID 58285015
3-[1-(2,4-dichlorophenyl)-2,3-dihydroindol-6-yl]benzoic acid
CID 67059831
N-(2-cyanoethyl)-3-[1-(2,5-dichlorophenyl)-2,3-dihydroindol-6-yl]benzamide
CID 58284983
3-[4-(2,4-dichlorophenyl)-2,3-dihydro-1,4-benzoxazin-6-yl]benzoic acid;fluoroform
CID 158813944
N-(2-amino-2-oxoethyl)-3-[1-(2,3-dichlorophenyl)-2,3-dihydroindol-6-yl]benzamide
CID 58285014
5-(dimethylamino)-1-[7-[5-(dimethylamino)pentanoyl]-9H-fluoren-2-yl]pentan-1-one
CID 515308
4-(dimethylamino)-1-[4-[4-(dimethylamino)butanoyl]phenyl]butan-1-one
CID 15284079
3-(dimethylamino)-1-[3-[3-(dimethylamino)propanoyl]phenyl]propan-1-one;dihydrochloride
CID 53349627
3-(2,9-dichloro-5,6-dihydrobenzo[b][1]benzazepin-11-yl)-N,N-dimethylpropan-1-amine;hydrochloride
CID 129318631
1-(2,4-dichlorophenyl)-2-[3-(dimethylamino)propyl-methylamino]ethanone
CID 63699718
4-(dimethylamino)-1-[4-[1-(2-methylphenyl)-5-phenylpyrrol-2-yl]phenyl]butan-1-one
CID 157112525
3-[3-(2,4-dichlorophenyl)-2,3-dihydro-1H-inden-5-yl]benzoic acid
CID 67059869

Frequently Asked Questions

What is the IUPAC name of 1-[3-[1-(2,4-dichlorophenyl)-2,3-dihydroindol-6-yl]phenyl]-4-(dimethylamino)butan-1-one?
The IUPAC name of 1-[3-[1-(2,4-dichlorophenyl)-2,3-dihydroindol-6-yl]phenyl]-4-(dimethylamino)butan-1-one (CID 58285012) is 1-[3-[1-(2,4-dichlorophenyl)-2,3-dihydroindol-6-yl]phenyl]-4-(dimethylamino)butan-1-one.
What is the SMILES notation for 1-[3-[1-(2,4-dichlorophenyl)-2,3-dihydroindol-6-yl]phenyl]-4-(dimethylamino)butan-1-one?
The canonical SMILES for 1-[3-[1-(2,4-dichlorophenyl)-2,3-dihydroindol-6-yl]phenyl]-4-(dimethylamino)butan-1-one is CN(C)CCCC(=O)c1cccc(-c2ccc3c(c2)N(c2ccc(Cl)cc2Cl)CC3)c1.
What is the InChIKey of 1-[3-[1-(2,4-dichlorophenyl)-2,3-dihydroindol-6-yl]phenyl]-4-(dimethylamino)butan-1-one?
The InChIKey is DNYXXBLQNMEUQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26Cl2N2O/c1-29(2)13-4-7-26(31)21-6-3-5-19(15-21)20-9-8-18-12-14-30(25(18)16-20)24-11-10-22(27)17-23(24)28/h3,5-6,8-11,15-17H,4,7,12-14H2,1-2H3.
What are the key properties of 1-[3-[1-(2,4-dichlorophenyl)-2,3-dihydroindol-6-yl]phenyl]-4-(dimethylamino)butan-1-one?
1-[3-[1-(2,4-dichlorophenyl)-2,3-dihydroindol-6-yl]phenyl]-4-(dimethylamino)butan-1-one has a molecular weight of 453.41 g/mol, XLogP of 6.88, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[1-(2,4-dichlorophenyl)-2,3-dihydroindol-6-yl]phenyl]-4-(dimethylamino)butan-1-one is sourced from PubChem (CID 58285012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).