2-[(2,4-dichlorophenoxy)methyl]-1-methyl-3-[(4-piperidin-1-ylpiperidin-1-yl)methyl]indole

C27H33Cl2N3O — CID 21196214

IUPAC2-[(2,4-dichlorophenoxy)methyl]-1-methyl-3-[(4-piperidin-1-ylpiperidin-1-yl)methyl]indole
SMILESCn1c(COc2ccc(Cl)cc2Cl)c(CN2CCC(N3CCCCC3)CC2)c2ccccc21
InChIInChI=1S/C27H33Cl2N3O/c1-30-25-8-4-3-7-22(25)23(26(30)19-33-27-10-9-20(28)17-24(27)29)18-31-15-11-21(12-16-31)32-13-5-2-6-14-32/h3-4,7-10,17,21H,2,5-6,11-16,18-19H2,1H3
InChIKeySXKQKLAVWGKJMJ-UHFFFAOYSA-N
MW486.49 g/mol
LogP6.51
Rot. Bonds6

About 2-[(2,4-dichlorophenoxy)methyl]-1-methyl-3-[(4-piperidin-1-ylpiperidin-1-yl)methyl]indole

2-[(2,4-dichlorophenoxy)methyl]-1-methyl-3-[(4-piperidin-1-ylpiperidin-1-yl)methyl]indole (PubChem CID 21196214) has the molecular formula C27H33Cl2N3O and a molecular weight of 486.49 g/mol. Its IUPAC name is 2-[(2,4-dichlorophenoxy)methyl]-1-methyl-3-[(4-piperidin-1-ylpiperidin-1-yl)methyl]indole.

Molecular Properties

Compound Name2-[(2,4-dichlorophenoxy)methyl]-1-methyl-3-[(4-piperidin-1-ylpiperidin-1-yl)methyl]indole
PubChem CID21196214
Molecular FormulaC27H33Cl2N3O
Molecular Weight486.49 g/mol
Exact Mass485.20
IUPAC Name2-[(2,4-dichlorophenoxy)methyl]-1-methyl-3-[(4-piperidin-1-ylpiperidin-1-yl)methyl]indole
SMILESCn1c(COc2ccc(Cl)cc2Cl)c(CN2CCC(N3CCCCC3)CC2)c2ccccc21
InChIInChI=1S/C27H33Cl2N3O/c1-30-25-8-4-3-7-22(25)23(26(30)19-33-27-10-9-20(28)17-24(27)29)18-31-15-11-21(12-16-31)32-13-5-2-6-14-32/h3-4,7-10,17,21H,2,5-6,11-16,18-19H2,1H3
InChIKeySXKQKLAVWGKJMJ-UHFFFAOYSA-N
XLogP6.51
TPSA20.64 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500486.49
LogP ≤ 56.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

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Related Compounds

2-[(2,4-dichlorophenoxy)methyl]-1-methyl-3-(piperidin-1-ylmethyl)indole
CID 10692519
1-[2-[(4-chlorophenoxy)methyl]-1-methylindol-3-yl]-2-(4-piperidin-1-ylpiperidin-1-yl)ethanol
CID 20662361
2-[(4-chlorophenyl)methoxymethyl]-1-methyl-3-(piperidin-1-ylmethyl)indole;hydrochloride
CID 21195948
2-[[1-methyl-3-(piperidin-1-ylmethyl)indol-2-yl]methoxy]-1,3-thiazole
CID 20662394
1-[2-[(4-chlorophenoxy)methyl]-5-fluoro-1-methylindol-3-yl]-2-(4-piperidin-1-ylpiperidin-1-yl)ethanone
CID 20662371
1-[1-[(3-chloro-4-ethoxyphenyl)methyl]pyrrolidin-3-yl]piperidine
CID 77095203
1-[(3-methoxy-4-phenylmethoxyphenyl)methyl]-4-piperidin-1-ylpiperidine
CID 1375678
1-(1-benzylpiperidin-4-yl)azocane
CID 2846402
2-chloro-5-methyl-11-(4-piperidin-1-ylpiperidin-1-yl)indolo[2,3-b]quinoline
CID 42637389
4-chloro-2-[(4-piperidin-1-ylpiperidin-1-yl)methyl]pyridine
CID 79256164
2-[2-[(2,4-dichlorophenoxy)methyl]-1-methylindol-3-yl]-N-[3-(dimethylamino)propyl]-N-methyl-2-oxoacetamide
CID 20662397
1-[1-[(2-ethoxyphenyl)methyl]piperidin-4-yl]azepane;hydrochloride
CID 163326473

Frequently Asked Questions

What is the IUPAC name of 2-[(2,4-dichlorophenoxy)methyl]-1-methyl-3-[(4-piperidin-1-ylpiperidin-1-yl)methyl]indole?
The IUPAC name of 2-[(2,4-dichlorophenoxy)methyl]-1-methyl-3-[(4-piperidin-1-ylpiperidin-1-yl)methyl]indole (CID 21196214) is 2-[(2,4-dichlorophenoxy)methyl]-1-methyl-3-[(4-piperidin-1-ylpiperidin-1-yl)methyl]indole.
What is the SMILES notation for 2-[(2,4-dichlorophenoxy)methyl]-1-methyl-3-[(4-piperidin-1-ylpiperidin-1-yl)methyl]indole?
The canonical SMILES for 2-[(2,4-dichlorophenoxy)methyl]-1-methyl-3-[(4-piperidin-1-ylpiperidin-1-yl)methyl]indole is Cn1c(COc2ccc(Cl)cc2Cl)c(CN2CCC(N3CCCCC3)CC2)c2ccccc21.
What is the InChIKey of 2-[(2,4-dichlorophenoxy)methyl]-1-methyl-3-[(4-piperidin-1-ylpiperidin-1-yl)methyl]indole?
The InChIKey is SXKQKLAVWGKJMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33Cl2N3O/c1-30-25-8-4-3-7-22(25)23(26(30)19-33-27-10-9-20(28)17-24(27)29)18-31-15-11-21(12-16-31)32-13-5-2-6-14-32/h3-4,7-10,17,21H,2,5-6,11-16,18-19H2,1H3.
What are the key properties of 2-[(2,4-dichlorophenoxy)methyl]-1-methyl-3-[(4-piperidin-1-ylpiperidin-1-yl)methyl]indole?
2-[(2,4-dichlorophenoxy)methyl]-1-methyl-3-[(4-piperidin-1-ylpiperidin-1-yl)methyl]indole has a molecular weight of 486.49 g/mol, XLogP of 6.51, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2,4-dichlorophenoxy)methyl]-1-methyl-3-[(4-piperidin-1-ylpiperidin-1-yl)methyl]indole is sourced from PubChem (CID 21196214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).