1-[5-[4-[(4-chlorophenyl)methyl]piperidine-1-carbonyl]-6-methoxy-1-methylindol-2-yl]-2-piperazin-1-ylethane-1,2-dione

C29H33ClN4O4 — CID 10030130

IUPAC1-[5-[4-[(4-chlorophenyl)methyl]piperidine-1-carbonyl]-6-methoxy-1-methylindol-2-yl]-2-piperazin-1-ylethane-1,2-dione
SMILESCOc1cc2c(cc1C(=O)N1CCC(Cc3ccc(Cl)cc3)CC1)cc(C(=O)C(=O)N1CCNCC1)n2C
InChIInChI=1S/C29H33ClN4O4/c1-32-24-18-26(38-2)23(16-21(24)17-25(32)27(35)29(37)34-13-9-31-10-14-34)28(36)33-11-7-20(8-12-33)15-19-3-5-22(30)6-4-19/h3-6,16-18,20,31H,7-15H2,1-2H3
InChIKeyQRVREFOFSCKRFG-UHFFFAOYSA-N
MW537.06 g/mol
LogP3.55
Rot. Bonds6

About 1-[5-[4-[(4-chlorophenyl)methyl]piperidine-1-carbonyl]-6-methoxy-1-methylindol-2-yl]-2-piperazin-1-ylethane-1,2-dione

1-[5-[4-[(4-chlorophenyl)methyl]piperidine-1-carbonyl]-6-methoxy-1-methylindol-2-yl]-2-piperazin-1-ylethane-1,2-dione (PubChem CID 10030130) has the molecular formula C29H33ClN4O4 and a molecular weight of 537.06 g/mol. Its IUPAC name is 1-[5-[4-[(4-chlorophenyl)methyl]piperidine-1-carbonyl]-6-methoxy-1-methylindol-2-yl]-2-piperazin-1-ylethane-1,2-dione.

Molecular Properties

Compound Name1-[5-[4-[(4-chlorophenyl)methyl]piperidine-1-carbonyl]-6-methoxy-1-methylindol-2-yl]-2-piperazin-1-ylethane-1,2-dione
PubChem CID10030130
Molecular FormulaC29H33ClN4O4
Molecular Weight537.06 g/mol
Exact Mass536.22
IUPAC Name1-[5-[4-[(4-chlorophenyl)methyl]piperidine-1-carbonyl]-6-methoxy-1-methylindol-2-yl]-2-piperazin-1-ylethane-1,2-dione
SMILESCOc1cc2c(cc1C(=O)N1CCC(Cc3ccc(Cl)cc3)CC1)cc(C(=O)C(=O)N1CCNCC1)n2C
InChIInChI=1S/C29H33ClN4O4/c1-32-24-18-26(38-2)23(16-21(24)17-25(32)27(35)29(37)34-13-9-31-10-14-34)28(36)33-11-7-20(8-12-33)15-19-3-5-22(30)6-4-19/h3-6,16-18,20,31H,7-15H2,1-2H3
InChIKeyQRVREFOFSCKRFG-UHFFFAOYSA-N
XLogP3.55
TPSA83.88 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500537.06
LogP ≤ 53.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

ethyl [5-[4-[(4-fluorophenyl)methyl]piperidine-1-carbonyl]-6-methoxy-3-[2-(4-methylpiperazin-1-yl)-2-oxoacetyl]indol-1-yl] carbonate
CID 69352636
1-[5-[4-[(4-fluorophenyl)methyl]piperidine-1-carbonyl]-6-methoxy-1H-indol-3-yl]-2-(4-hydroxypiperidin-1-yl)ethane-1,2-dione
CID 20763739
ethyl 4-[2-[1-ethoxycarbonyloxy-5-[4-[(4-fluorophenyl)methyl]piperidine-1-carbonyl]-6-methoxyindol-3-yl]-2-oxoacetyl]piperazine-1-carboxylate
CID 69352161
N-ethyl-2-[5-[4-[(4-fluorophenyl)methyl]piperidine-1-carbonyl]-6-methoxy-1-methylindol-3-yl]-N-methyl-2-oxoacetamide
CID 11562294
1-[6-methoxy-5-[4-[(4-phosphanylphenyl)methyl]piperidine-1-carbonyl]-1H-indol-3-yl]-2-pyrrolidin-1-ylethane-1,2-dione
CID 142871702
2-[6-[4-[(4-fluorophenyl)methyl]piperidine-1-carbonyl]-5-methoxy-2-benzothiophen-1-yl]-N,N-dimethyl-2-oxoacetamide
CID 71218220
3-[4-[(4-methoxyphenyl)methyl]piperidin-1-yl]-1-piperazin-1-ylpropan-1-one
CID 120981397
[4-(bromomethyl)piperidin-1-yl]-(5-chloro-2-methoxyphenyl)methanone
CID 80677434
3-[2-amino-5-[4-[(4-fluorophenyl)methyl]piperidine-1-carbonyl]-4-methoxyphenyl]-N,N-dimethyl-2,3-dioxopropanamide
CID 89382423
2-[1-(cyanomethyl)-5-[4-[(4-fluorophenyl)methyl]piperidine-1-carbonyl]-6-methoxyindol-3-yl]-N,N-dimethyl-2-oxoacetamide
CID 10217847
(4-benzylpiperidin-1-yl)-(2-methoxy-5-nitrophenyl)methanone
CID 9204523
6-chloro-5-[4-[(4-fluorophenyl)methyl]piperidine-1-carbonyl]-N,N-dimethyl-3-[2-(4-methylpiperazin-1-yl)-2-oxoacetyl]indole-1-carboxamide
CID 11707006

Frequently Asked Questions

What is the IUPAC name of 1-[5-[4-[(4-chlorophenyl)methyl]piperidine-1-carbonyl]-6-methoxy-1-methylindol-2-yl]-2-piperazin-1-ylethane-1,2-dione?
The IUPAC name of 1-[5-[4-[(4-chlorophenyl)methyl]piperidine-1-carbonyl]-6-methoxy-1-methylindol-2-yl]-2-piperazin-1-ylethane-1,2-dione (CID 10030130) is 1-[5-[4-[(4-chlorophenyl)methyl]piperidine-1-carbonyl]-6-methoxy-1-methylindol-2-yl]-2-piperazin-1-ylethane-1,2-dione.
What is the SMILES notation for 1-[5-[4-[(4-chlorophenyl)methyl]piperidine-1-carbonyl]-6-methoxy-1-methylindol-2-yl]-2-piperazin-1-ylethane-1,2-dione?
The canonical SMILES for 1-[5-[4-[(4-chlorophenyl)methyl]piperidine-1-carbonyl]-6-methoxy-1-methylindol-2-yl]-2-piperazin-1-ylethane-1,2-dione is COc1cc2c(cc1C(=O)N1CCC(Cc3ccc(Cl)cc3)CC1)cc(C(=O)C(=O)N1CCNCC1)n2C.
What is the InChIKey of 1-[5-[4-[(4-chlorophenyl)methyl]piperidine-1-carbonyl]-6-methoxy-1-methylindol-2-yl]-2-piperazin-1-ylethane-1,2-dione?
The InChIKey is QRVREFOFSCKRFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33ClN4O4/c1-32-24-18-26(38-2)23(16-21(24)17-25(32)27(35)29(37)34-13-9-31-10-14-34)28(36)33-11-7-20(8-12-33)15-19-3-5-22(30)6-4-19/h3-6,16-18,20,31H,7-15H2,1-2H3.
What are the key properties of 1-[5-[4-[(4-chlorophenyl)methyl]piperidine-1-carbonyl]-6-methoxy-1-methylindol-2-yl]-2-piperazin-1-ylethane-1,2-dione?
1-[5-[4-[(4-chlorophenyl)methyl]piperidine-1-carbonyl]-6-methoxy-1-methylindol-2-yl]-2-piperazin-1-ylethane-1,2-dione has a molecular weight of 537.06 g/mol, XLogP of 3.55, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-[4-[(4-chlorophenyl)methyl]piperidine-1-carbonyl]-6-methoxy-1-methylindol-2-yl]-2-piperazin-1-ylethane-1,2-dione is sourced from PubChem (CID 10030130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).