2-[[4-[1-[1-(2,4-dichlorophenyl)ethyl]indazol-6-yl]piperazin-1-yl]methyl]pyrrolidine-2-carbaldehyde

C25H29Cl2N5O — CID 148937579

IUPAC2-[[4-[1-[1-(2,4-dichlorophenyl)ethyl]indazol-6-yl]piperazin-1-yl]methyl]pyrrolidine-2-carbaldehyde
SMILESCC(c1ccc(Cl)cc1Cl)n1ncc2ccc(N3CCN(CC4(C=O)CCCN4)CC3)cc21
InChIInChI=1S/C25H29Cl2N5O/c1-18(22-6-4-20(26)13-23(22)27)32-24-14-21(5-3-19(24)15-29-32)31-11-9-30(10-12-31)16-25(17-33)7-2-8-28-25/h3-6,13-15,17-18,28H,2,7-12,16H2,1H3
InChIKeyPNGKZUCMESFGMT-UHFFFAOYSA-N
MW486.45 g/mol
LogP4.40
Rot. Bonds6

About 2-[[4-[1-[1-(2,4-dichlorophenyl)ethyl]indazol-6-yl]piperazin-1-yl]methyl]pyrrolidine-2-carbaldehyde

2-[[4-[1-[1-(2,4-dichlorophenyl)ethyl]indazol-6-yl]piperazin-1-yl]methyl]pyrrolidine-2-carbaldehyde (PubChem CID 148937579) has the molecular formula C25H29Cl2N5O and a molecular weight of 486.45 g/mol. Its IUPAC name is 2-[[4-[1-[1-(2,4-dichlorophenyl)ethyl]indazol-6-yl]piperazin-1-yl]methyl]pyrrolidine-2-carbaldehyde.

Molecular Properties

Compound Name2-[[4-[1-[1-(2,4-dichlorophenyl)ethyl]indazol-6-yl]piperazin-1-yl]methyl]pyrrolidine-2-carbaldehyde
PubChem CID148937579
Molecular FormulaC25H29Cl2N5O
Molecular Weight486.45 g/mol
Exact Mass485.17
IUPAC Name2-[[4-[1-[1-(2,4-dichlorophenyl)ethyl]indazol-6-yl]piperazin-1-yl]methyl]pyrrolidine-2-carbaldehyde
SMILESCC(c1ccc(Cl)cc1Cl)n1ncc2ccc(N3CCN(CC4(C=O)CCCN4)CC3)cc21
InChIInChI=1S/C25H29Cl2N5O/c1-18(22-6-4-20(26)13-23(22)27)32-24-14-21(5-3-19(24)15-29-32)31-11-9-30(10-12-31)16-25(17-33)7-2-8-28-25/h3-6,13-15,17-18,28H,2,7-12,16H2,1H3
InChIKeyPNGKZUCMESFGMT-UHFFFAOYSA-N
XLogP4.40
TPSA53.40 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.45
LogP ≤ 54.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

2-[[4-[3-[1-(2,4-dichlorophenyl)ethylamino]-4-methylphenyl]piperazin-1-yl]methyl]pyrrolidine-2-carbaldehyde
CID 126579503
1-[(1R)-1-(2,4-dichlorophenyl)ethyl]-6-[(3S)-3-methoxypiperazin-1-yl]indazole
CID 174731393
azetidin-2-yl-[4-[1-[1-(2,4-dichlorophenyl)ethyl]indazol-6-yl]-3,6-dihydro-2H-pyridin-1-yl]methanone
CID 149056884
[(2R)-4-[3-[1-(2,4-dichlorophenyl)ethyl]benzimidazol-5-yl]-2-methylpiperazin-1-yl]-(2-methylpyrrolidin-2-yl)methanone
CID 123510359
[4-[3-[(1R)-1-(2,4-dichlorophenyl)ethyl]benzotriazol-5-yl]-2-(hydroxymethyl)piperazin-1-yl]-[(2R)-pyrrolidin-2-yl]methanone
CID 130444861
[(2R)-2-amino-4-[3-[(1R)-1-(2,4-dichlorophenyl)ethyl]benzimidazol-5-yl]piperazin-1-yl]-[(2R)-pyrrolidin-2-yl]methanone
CID 130444756
1-methyl-6-pyrrolidin-1-ylindazole
CID 123532355
(3-aminopiperidin-1-yl)-[1-[3-[1-(2,4-dichlorophenyl)ethyl]benzimidazol-5-yl]piperidin-4-yl]methanone
CID 78120696
1-[1-(2-chloro-4-methylphenyl)ethyl]-6-[4-[3-(hydroxymethyl)piperidin-1-yl]piperidin-1-yl]indazole-3-carbonitrile;N-[1-[3-[1-(2,4-dichlorophenyl)ethyl]benzimidazol-5-yl]pyrrolidin-3-yl]piperidine-2-carboxamide;1-[1-(2,4-dichlorophenyl)ethyl]-6-(4-piperidin-1-ylpiperidin-1-yl)indazole;1-[(2,4-dichlorophenyl)methyl]-6-(4-piperidin-1-ylpiperidin-1-yl)indazole-3-carbonitrile;1-[(2,4-dichlorophenyl)methyl]-6-(4-piperidin-1-ylpiperidin-1-yl)indazole-4-carbonitrile
CID 159003847
1-(4-chlorophenyl)-4-[(4-methylpiperidin-4-yl)methyl]piperazine
CID 63122836
2-[(2,4-dichlorophenyl)methyl]-2-propan-2-ylpyrrolidine
CID 66467195
4-[1-[1-(2,4-dichlorophenyl)ethyl]-3-methylpyrazolo[3,4-b]pyrazin-6-yl]-3,6-dihydro-2H-pyridine-1-carbaldehyde;piperidine
CID 142450233

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[1-[1-(2,4-dichlorophenyl)ethyl]indazol-6-yl]piperazin-1-yl]methyl]pyrrolidine-2-carbaldehyde?
The IUPAC name of 2-[[4-[1-[1-(2,4-dichlorophenyl)ethyl]indazol-6-yl]piperazin-1-yl]methyl]pyrrolidine-2-carbaldehyde (CID 148937579) is 2-[[4-[1-[1-(2,4-dichlorophenyl)ethyl]indazol-6-yl]piperazin-1-yl]methyl]pyrrolidine-2-carbaldehyde.
What is the SMILES notation for 2-[[4-[1-[1-(2,4-dichlorophenyl)ethyl]indazol-6-yl]piperazin-1-yl]methyl]pyrrolidine-2-carbaldehyde?
The canonical SMILES for 2-[[4-[1-[1-(2,4-dichlorophenyl)ethyl]indazol-6-yl]piperazin-1-yl]methyl]pyrrolidine-2-carbaldehyde is CC(c1ccc(Cl)cc1Cl)n1ncc2ccc(N3CCN(CC4(C=O)CCCN4)CC3)cc21.
What is the InChIKey of 2-[[4-[1-[1-(2,4-dichlorophenyl)ethyl]indazol-6-yl]piperazin-1-yl]methyl]pyrrolidine-2-carbaldehyde?
The InChIKey is PNGKZUCMESFGMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29Cl2N5O/c1-18(22-6-4-20(26)13-23(22)27)32-24-14-21(5-3-19(24)15-29-32)31-11-9-30(10-12-31)16-25(17-33)7-2-8-28-25/h3-6,13-15,17-18,28H,2,7-12,16H2,1H3.
What are the key properties of 2-[[4-[1-[1-(2,4-dichlorophenyl)ethyl]indazol-6-yl]piperazin-1-yl]methyl]pyrrolidine-2-carbaldehyde?
2-[[4-[1-[1-(2,4-dichlorophenyl)ethyl]indazol-6-yl]piperazin-1-yl]methyl]pyrrolidine-2-carbaldehyde has a molecular weight of 486.45 g/mol, XLogP of 4.40, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[1-[1-(2,4-dichlorophenyl)ethyl]indazol-6-yl]piperazin-1-yl]methyl]pyrrolidine-2-carbaldehyde is sourced from PubChem (CID 148937579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).