3-[1-methyl-7-[2-[4-[4-[4-[(3-methyl-2-phenylindol-1-yl)methyl]phenoxy]butyl]piperazin-1-yl]-2-oxoethoxy]indazol-3-yl]piperidine-2,6-dione

C45H48N6O5 — CID 167478832

IUPAC3-[1-methyl-7-[2-[4-[4-[4-[(3-methyl-2-phenylindol-1-yl)methyl]phenoxy]butyl]piperazin-1-yl]-2-oxoethoxy]indazol-3-yl]piperidine-2,6-dione
SMILESCc1c(-c2ccccc2)n(Cc2ccc(OCCCCN3CCN(C(=O)COc4cccc5c(C6CCC(=O)NC6=O)nn(C)c45)CC3)cc2)c2ccccc12
InChIInChI=1S/C45H48N6O5/c1-31-35-13-6-7-15-38(35)51(43(31)33-11-4-3-5-12-33)29-32-17-19-34(20-18-32)55-28-9-8-23-49-24-26-50(27-25-49)41(53)30-56-39-16-10-14-36-42(47-48(2)44(36)39)37-21-22-40(52)46-45(37)54/h3-7,10-20,37H,8-9,21-30H2,1-2H3,(H,46,52,54)
InChIKeyCKTZQVHGWLBJJD-UHFFFAOYSA-N
MW752.92 g/mol
LogP6.45
Rot. Bonds13

About 3-[1-methyl-7-[2-[4-[4-[4-[(3-methyl-2-phenylindol-1-yl)methyl]phenoxy]butyl]piperazin-1-yl]-2-oxoethoxy]indazol-3-yl]piperidine-2,6-dione

3-[1-methyl-7-[2-[4-[4-[4-[(3-methyl-2-phenylindol-1-yl)methyl]phenoxy]butyl]piperazin-1-yl]-2-oxoethoxy]indazol-3-yl]piperidine-2,6-dione (PubChem CID 167478832) has the molecular formula C45H48N6O5 and a molecular weight of 752.92 g/mol. Its IUPAC name is 3-[1-methyl-7-[2-[4-[4-[4-[(3-methyl-2-phenylindol-1-yl)methyl]phenoxy]butyl]piperazin-1-yl]-2-oxoethoxy]indazol-3-yl]piperidine-2,6-dione.

Molecular Properties

Compound Name3-[1-methyl-7-[2-[4-[4-[4-[(3-methyl-2-phenylindol-1-yl)methyl]phenoxy]butyl]piperazin-1-yl]-2-oxoethoxy]indazol-3-yl]piperidine-2,6-dione
PubChem CID167478832
Molecular FormulaC45H48N6O5
Molecular Weight752.92 g/mol
Exact Mass752.37
IUPAC Name3-[1-methyl-7-[2-[4-[4-[4-[(3-methyl-2-phenylindol-1-yl)methyl]phenoxy]butyl]piperazin-1-yl]-2-oxoethoxy]indazol-3-yl]piperidine-2,6-dione
SMILESCc1c(-c2ccccc2)n(Cc2ccc(OCCCCN3CCN(C(=O)COc4cccc5c(C6CCC(=O)NC6=O)nn(C)c45)CC3)cc2)c2ccccc12
InChIInChI=1S/C45H48N6O5/c1-31-35-13-6-7-15-38(35)51(43(31)33-11-4-3-5-12-33)29-32-17-19-34(20-18-32)55-28-9-8-23-49-24-26-50(27-25-49)41(53)30-56-39-16-10-14-36-42(47-48(2)44(36)39)37-21-22-40(52)46-45(37)54/h3-7,10-20,37H,8-9,21-30H2,1-2H3,(H,46,52,54)
InChIKeyCKTZQVHGWLBJJD-UHFFFAOYSA-N
XLogP6.45
TPSA110.93 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds13
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500752.92
LogP ≤ 56.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

3-[7-[2-[4-[4-[4-[[5-benzyl-2-(4-fluorophenyl)-3-methylindol-1-yl]methyl]phenoxy]butyl]piperazin-1-yl]-2-oxoethoxy]-1-methylindazol-3-yl]piperidine-2,6-dione
CID 167478379
3-[1-methyl-7-[2-[4-[4-[4-[[3-methyl-5-phenylmethoxy-2-(4-phenylmethoxyphenyl)indol-3-yl]methyl]phenoxy]butyl]piperazin-1-yl]-2-oxoethoxy]indazol-3-yl]piperidine-2,6-dione
CID 167478632
3-[6-[2-[4-[[1-[4-[[5-hydroxy-2-(4-hydroxyphenyl)-3-methylindol-1-yl]methyl]phenyl]piperidin-4-yl]methyl]piperazin-1-yl]-2-oxoethoxy]-1-methylindazol-3-yl]piperidine-2,6-dione
CID 167478766
4-[4-[3-methyl-1-[[4-(2-piperidin-1-ylethoxy)phenyl]methyl]indol-2-yl]phenyl]phenol
CID 174448613
3-[1-methyl-6-(3-piperazin-1-ylpropoxy)indazol-3-yl]piperidine-2,6-dione
CID 170321837
3-methyl-1-[[4-(2-piperidin-1-ylethoxy)phenyl]methyl]-2-(4-propan-2-yloxyphenyl)indole
CID 91000508
3-[7-[(3S)-1-[4-[4-(3-bromo-2-methylphenoxy)cyclohexyl]butyl]pyrrolidin-3-yl]-1-methylindazol-3-yl]piperidine-2,6-dione
CID 170529536
tert-butyl 4-[3-(2,6-dioxopiperidin-3-yl)-1-methylindazol-7-yl]piperazine-1-carboxylate
CID 170321259
3-methyl-2-(4-phenylmethoxyphenyl)-1-[[4-(3-piperidin-1-ylpropoxy)phenyl]methyl]indol-5-ol
CID 20747240
benzene;3-[1-methyl-6-[1-(2-phenoxyethyl)piperidin-4-yl]oxyindazol-3-yl]piperidine-2,6-dione;1,2,3,4-tetrahydronaphthalene
CID 167478456
3-[6-[[2-[4-[5-[3-[(Z)-2-amino-1-[4-[4-(2-hydroxyethyl)piperazin-1-yl]-6-phenylpyrimidin-2-yl]prop-1-enyl]phenyl]pentyl]piperazin-1-yl]-2-oxoethyl]amino]-1-methylindazol-3-yl]piperidine-2,6-dione
CID 171724929
(3S)-4-[3-(2,6-dioxopiperidin-3-yl)-1-methylindazol-7-yl]-3-methylpiperazine-1-carboxylic acid
CID 170321009

Frequently Asked Questions

What is the IUPAC name of 3-[1-methyl-7-[2-[4-[4-[4-[(3-methyl-2-phenylindol-1-yl)methyl]phenoxy]butyl]piperazin-1-yl]-2-oxoethoxy]indazol-3-yl]piperidine-2,6-dione?
The IUPAC name of 3-[1-methyl-7-[2-[4-[4-[4-[(3-methyl-2-phenylindol-1-yl)methyl]phenoxy]butyl]piperazin-1-yl]-2-oxoethoxy]indazol-3-yl]piperidine-2,6-dione (CID 167478832) is 3-[1-methyl-7-[2-[4-[4-[4-[(3-methyl-2-phenylindol-1-yl)methyl]phenoxy]butyl]piperazin-1-yl]-2-oxoethoxy]indazol-3-yl]piperidine-2,6-dione.
What is the SMILES notation for 3-[1-methyl-7-[2-[4-[4-[4-[(3-methyl-2-phenylindol-1-yl)methyl]phenoxy]butyl]piperazin-1-yl]-2-oxoethoxy]indazol-3-yl]piperidine-2,6-dione?
The canonical SMILES for 3-[1-methyl-7-[2-[4-[4-[4-[(3-methyl-2-phenylindol-1-yl)methyl]phenoxy]butyl]piperazin-1-yl]-2-oxoethoxy]indazol-3-yl]piperidine-2,6-dione is Cc1c(-c2ccccc2)n(Cc2ccc(OCCCCN3CCN(C(=O)COc4cccc5c(C6CCC(=O)NC6=O)nn(C)c45)CC3)cc2)c2ccccc12.
What is the InChIKey of 3-[1-methyl-7-[2-[4-[4-[4-[(3-methyl-2-phenylindol-1-yl)methyl]phenoxy]butyl]piperazin-1-yl]-2-oxoethoxy]indazol-3-yl]piperidine-2,6-dione?
The InChIKey is CKTZQVHGWLBJJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H48N6O5/c1-31-35-13-6-7-15-38(35)51(43(31)33-11-4-3-5-12-33)29-32-17-19-34(20-18-32)55-28-9-8-23-49-24-26-50(27-25-49)41(53)30-56-39-16-10-14-36-42(47-48(2)44(36)39)37-21-22-40(52)46-45(37)54/h3-7,10-20,37H,8-9,21-30H2,1-2H3,(H,46,52,54).
What are the key properties of 3-[1-methyl-7-[2-[4-[4-[4-[(3-methyl-2-phenylindol-1-yl)methyl]phenoxy]butyl]piperazin-1-yl]-2-oxoethoxy]indazol-3-yl]piperidine-2,6-dione?
3-[1-methyl-7-[2-[4-[4-[4-[(3-methyl-2-phenylindol-1-yl)methyl]phenoxy]butyl]piperazin-1-yl]-2-oxoethoxy]indazol-3-yl]piperidine-2,6-dione has a molecular weight of 752.92 g/mol, XLogP of 6.45, 13 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-methyl-7-[2-[4-[4-[4-[(3-methyl-2-phenylindol-1-yl)methyl]phenoxy]butyl]piperazin-1-yl]-2-oxoethoxy]indazol-3-yl]piperidine-2,6-dione is sourced from PubChem (CID 167478832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).