2-[1-amino-6-methoxy-5-[4-(thiophen-3-ylmethyl)piperidine-1-carbonyl]indol-3-yl]-N,N-dimethyl-2-oxoacetamide

C24H28N4O4S — CID 21100640

IUPAC2-[1-amino-6-methoxy-5-[4-(thiophen-3-ylmethyl)piperidine-1-carbonyl]indol-3-yl]-N,N-dimethyl-2-oxoacetamide
SMILESCOc1cc2c(cc1C(=O)N1CCC(Cc3ccsc3)CC1)c(C(=O)C(=O)N(C)C)cn2N
InChIInChI=1S/C24H28N4O4S/c1-26(2)24(31)22(29)19-13-28(25)20-12-21(32-3)18(11-17(19)20)23(30)27-7-4-15(5-8-27)10-16-6-9-33-14-16/h6,9,11-15H,4-5,7-8,10,25H2,1-3H3
InChIKeyTXXPRUMGJHOVHZ-UHFFFAOYSA-N
MW468.58 g/mol
LogP2.79
Rot. Bonds6

About 2-[1-amino-6-methoxy-5-[4-(thiophen-3-ylmethyl)piperidine-1-carbonyl]indol-3-yl]-N,N-dimethyl-2-oxoacetamide

2-[1-amino-6-methoxy-5-[4-(thiophen-3-ylmethyl)piperidine-1-carbonyl]indol-3-yl]-N,N-dimethyl-2-oxoacetamide (PubChem CID 21100640) has the molecular formula C24H28N4O4S and a molecular weight of 468.58 g/mol. Its IUPAC name is 2-[1-amino-6-methoxy-5-[4-(thiophen-3-ylmethyl)piperidine-1-carbonyl]indol-3-yl]-N,N-dimethyl-2-oxoacetamide.

Molecular Properties

Compound Name2-[1-amino-6-methoxy-5-[4-(thiophen-3-ylmethyl)piperidine-1-carbonyl]indol-3-yl]-N,N-dimethyl-2-oxoacetamide
PubChem CID21100640
Molecular FormulaC24H28N4O4S
Molecular Weight468.58 g/mol
Exact Mass468.18
IUPAC Name2-[1-amino-6-methoxy-5-[4-(thiophen-3-ylmethyl)piperidine-1-carbonyl]indol-3-yl]-N,N-dimethyl-2-oxoacetamide
SMILESCOc1cc2c(cc1C(=O)N1CCC(Cc3ccsc3)CC1)c(C(=O)C(=O)N(C)C)cn2N
InChIInChI=1S/C24H28N4O4S/c1-26(2)24(31)22(29)19-13-28(25)20-12-21(32-3)18(11-17(19)20)23(30)27-7-4-15(5-8-27)10-16-6-9-33-14-16/h6,9,11-15H,4-5,7-8,10,25H2,1-3H3
InChIKeyTXXPRUMGJHOVHZ-UHFFFAOYSA-N
XLogP2.79
TPSA97.87 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.58
LogP ≤ 52.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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-amino-6-methoxy-5-[4-(thiophen-3-ylmethyl)piperidine-1-carbonyl]indol-3-yl]-N,N-dimethyl-2-oxoacetamide?
The IUPAC name of 2-[1-amino-6-methoxy-5-[4-(thiophen-3-ylmethyl)piperidine-1-carbonyl]indol-3-yl]-N,N-dimethyl-2-oxoacetamide (CID 21100640) is 2-[1-amino-6-methoxy-5-[4-(thiophen-3-ylmethyl)piperidine-1-carbonyl]indol-3-yl]-N,N-dimethyl-2-oxoacetamide.
What is the SMILES notation for 2-[1-amino-6-methoxy-5-[4-(thiophen-3-ylmethyl)piperidine-1-carbonyl]indol-3-yl]-N,N-dimethyl-2-oxoacetamide?
The canonical SMILES for 2-[1-amino-6-methoxy-5-[4-(thiophen-3-ylmethyl)piperidine-1-carbonyl]indol-3-yl]-N,N-dimethyl-2-oxoacetamide is COc1cc2c(cc1C(=O)N1CCC(Cc3ccsc3)CC1)c(C(=O)C(=O)N(C)C)cn2N.
What is the InChIKey of 2-[1-amino-6-methoxy-5-[4-(thiophen-3-ylmethyl)piperidine-1-carbonyl]indol-3-yl]-N,N-dimethyl-2-oxoacetamide?
The InChIKey is TXXPRUMGJHOVHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28N4O4S/c1-26(2)24(31)22(29)19-13-28(25)20-12-21(32-3)18(11-17(19)20)23(30)27-7-4-15(5-8-27)10-16-6-9-33-14-16/h6,9,11-15H,4-5,7-8,10,25H2,1-3H3.
What are the key properties of 2-[1-amino-6-methoxy-5-[4-(thiophen-3-ylmethyl)piperidine-1-carbonyl]indol-3-yl]-N,N-dimethyl-2-oxoacetamide?
2-[1-amino-6-methoxy-5-[4-(thiophen-3-ylmethyl)piperidine-1-carbonyl]indol-3-yl]-N,N-dimethyl-2-oxoacetamide has a molecular weight of 468.58 g/mol, XLogP of 2.79, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-amino-6-methoxy-5-[4-(thiophen-3-ylmethyl)piperidine-1-carbonyl]indol-3-yl]-N,N-dimethyl-2-oxoacetamide is sourced from PubChem (CID 21100640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).