2-[1-acetamido-5-[4-[(4-fluorophenyl)methyl]piperidine-1-carbonyl]-6-methoxyindol-3-yl]-N,N-dimethyl-2-oxoacetamide

C28H31FN4O5 — CID 21100628

IUPAC2-[1-acetamido-5-[4-[(4-fluorophenyl)methyl]piperidine-1-carbonyl]-6-methoxyindol-3-yl]-N,N-dimethyl-2-oxoacetamide
SMILESCOc1cc2c(cc1C(=O)N1CCC(Cc3ccc(F)cc3)CC1)c(C(=O)C(=O)N(C)C)cn2NC(C)=O
InChIInChI=1S/C28H31FN4O5/c1-17(34)30-33-16-23(26(35)28(37)31(2)3)21-14-22(25(38-4)15-24(21)33)27(36)32-11-9-19(10-12-32)13-18-5-7-20(29)8-6-18/h5-8,14-16,19H,9-13H2,1-4H3,(H,30,34)
InChIKeyPBPWFCQTNFLCRA-UHFFFAOYSA-N
MW522.58 g/mol
LogP3.24
Rot. Bonds7

About 2-[1-acetamido-5-[4-[(4-fluorophenyl)methyl]piperidine-1-carbonyl]-6-methoxyindol-3-yl]-N,N-dimethyl-2-oxoacetamide

2-[1-acetamido-5-[4-[(4-fluorophenyl)methyl]piperidine-1-carbonyl]-6-methoxyindol-3-yl]-N,N-dimethyl-2-oxoacetamide (PubChem CID 21100628) has the molecular formula C28H31FN4O5 and a molecular weight of 522.58 g/mol. Its IUPAC name is 2-[1-acetamido-5-[4-[(4-fluorophenyl)methyl]piperidine-1-carbonyl]-6-methoxyindol-3-yl]-N,N-dimethyl-2-oxoacetamide.

Molecular Properties

Compound Name2-[1-acetamido-5-[4-[(4-fluorophenyl)methyl]piperidine-1-carbonyl]-6-methoxyindol-3-yl]-N,N-dimethyl-2-oxoacetamide
PubChem CID21100628
Molecular FormulaC28H31FN4O5
Molecular Weight522.58 g/mol
Exact Mass522.23
IUPAC Name2-[1-acetamido-5-[4-[(4-fluorophenyl)methyl]piperidine-1-carbonyl]-6-methoxyindol-3-yl]-N,N-dimethyl-2-oxoacetamide
SMILESCOc1cc2c(cc1C(=O)N1CCC(Cc3ccc(F)cc3)CC1)c(C(=O)C(=O)N(C)C)cn2NC(C)=O
InChIInChI=1S/C28H31FN4O5/c1-17(34)30-33-16-23(26(35)28(37)31(2)3)21-14-22(25(38-4)15-24(21)33)27(36)32-11-9-19(10-12-32)13-18-5-7-20(29)8-6-18/h5-8,14-16,19H,9-13H2,1-4H3,(H,30,34)
InChIKeyPBPWFCQTNFLCRA-UHFFFAOYSA-N
XLogP3.24
TPSA100.95 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500522.58
LogP ≤ 53.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[1-acetamido-5-[4-[(4-fluorophenyl)methyl]piperidine-1-carbonyl]-6-methoxyindol-3-yl]-N,N-dimethyl-2-oxoacetamide?
The IUPAC name of 2-[1-acetamido-5-[4-[(4-fluorophenyl)methyl]piperidine-1-carbonyl]-6-methoxyindol-3-yl]-N,N-dimethyl-2-oxoacetamide (CID 21100628) is 2-[1-acetamido-5-[4-[(4-fluorophenyl)methyl]piperidine-1-carbonyl]-6-methoxyindol-3-yl]-N,N-dimethyl-2-oxoacetamide.
What is the SMILES notation for 2-[1-acetamido-5-[4-[(4-fluorophenyl)methyl]piperidine-1-carbonyl]-6-methoxyindol-3-yl]-N,N-dimethyl-2-oxoacetamide?
The canonical SMILES for 2-[1-acetamido-5-[4-[(4-fluorophenyl)methyl]piperidine-1-carbonyl]-6-methoxyindol-3-yl]-N,N-dimethyl-2-oxoacetamide is COc1cc2c(cc1C(=O)N1CCC(Cc3ccc(F)cc3)CC1)c(C(=O)C(=O)N(C)C)cn2NC(C)=O.
What is the InChIKey of 2-[1-acetamido-5-[4-[(4-fluorophenyl)methyl]piperidine-1-carbonyl]-6-methoxyindol-3-yl]-N,N-dimethyl-2-oxoacetamide?
The InChIKey is PBPWFCQTNFLCRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31FN4O5/c1-17(34)30-33-16-23(26(35)28(37)31(2)3)21-14-22(25(38-4)15-24(21)33)27(36)32-11-9-19(10-12-32)13-18-5-7-20(29)8-6-18/h5-8,14-16,19H,9-13H2,1-4H3,(H,30,34).
What are the key properties of 2-[1-acetamido-5-[4-[(4-fluorophenyl)methyl]piperidine-1-carbonyl]-6-methoxyindol-3-yl]-N,N-dimethyl-2-oxoacetamide?
2-[1-acetamido-5-[4-[(4-fluorophenyl)methyl]piperidine-1-carbonyl]-6-methoxyindol-3-yl]-N,N-dimethyl-2-oxoacetamide has a molecular weight of 522.58 g/mol, XLogP of 3.24, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-acetamido-5-[4-[(4-fluorophenyl)methyl]piperidine-1-carbonyl]-6-methoxyindol-3-yl]-N,N-dimethyl-2-oxoacetamide is sourced from PubChem (CID 21100628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).