1-[4-(azetidin-3-yl)piperazin-1-yl]ethanone;1-ethyl-4-[1-[1-(5-methyl-2-pyridinyl)indole-5-carbonyl]azetidin-3-yl]piperazin-2-one;1-(5-methyl-2-pyridinyl)indole-5-carboxylic acid

C48H56N10O5 — CID 158610736

IUPAC1-[4-(azetidin-3-yl)piperazin-1-yl]ethanone;1-ethyl-4-[1-[1-(5-methyl-2-pyridinyl)indole-5-carbonyl]azetidin-3-yl]piperazin-2-one;1-(5-methyl-2-pyridinyl)indole-5-carboxylic acid
SMILESCC(=O)N1CCN(C2CNC2)CC1.CCN1CCN(C2CN(C(=O)c3ccc4c(ccn4-c4ccc(C)cn4)c3)C2)CC1=O.Cc1ccc(-n2ccc3cc(C(=O)O)ccc32)nc1
InChIInChI=1S/C24H27N5O2.C15H12N2O2.C9H17N3O/c1-3-26-10-11-27(16-23(26)30)20-14-28(15-20)24(31)19-5-6-21-18(12-19)8-9-29(21)22-7-4-17(2)13-25-22;1-10-2-5-14(16-9-10)17-7-6-11-8-12(15(18)19)3-4-13(11)17;1-8(13)11-2-4-12(5-3-11)9-6-10-7-9/h4-9,12-13,20H,3,10-11,14-16H2,1-2H3;2-9H,1H3,(H,18,19);9-10H,2-7H2,1H3
InChIKeyHWUOIUOQSJZLCS-UHFFFAOYSA-N
MW853.04 g/mol
LogP4.48
Rot. Bonds7

About 1-[4-(azetidin-3-yl)piperazin-1-yl]ethanone;1-ethyl-4-[1-[1-(5-methyl-2-pyridinyl)indole-5-carbonyl]azetidin-3-yl]piperazin-2-one;1-(5-methyl-2-pyridinyl)indole-5-carboxylic acid

1-[4-(azetidin-3-yl)piperazin-1-yl]ethanone;1-ethyl-4-[1-[1-(5-methyl-2-pyridinyl)indole-5-carbonyl]azetidin-3-yl]piperazin-2-one;1-(5-methyl-2-pyridinyl)indole-5-carboxylic acid (PubChem CID 158610736) has the molecular formula C48H56N10O5 and a molecular weight of 853.04 g/mol. Its IUPAC name is 1-[4-(azetidin-3-yl)piperazin-1-yl]ethanone;1-ethyl-4-[1-[1-(5-methyl-2-pyridinyl)indole-5-carbonyl]azetidin-3-yl]piperazin-2-one;1-(5-methyl-2-pyridinyl)indole-5-carboxylic acid.

Molecular Properties

Compound Name1-[4-(azetidin-3-yl)piperazin-1-yl]ethanone;1-ethyl-4-[1-[1-(5-methyl-2-pyridinyl)indole-5-carbonyl]azetidin-3-yl]piperazin-2-one;1-(5-methyl-2-pyridinyl)indole-5-carboxylic acid
PubChem CID158610736
Molecular FormulaC48H56N10O5
Molecular Weight853.04 g/mol
Exact Mass852.44
IUPAC Name1-[4-(azetidin-3-yl)piperazin-1-yl]ethanone;1-ethyl-4-[1-[1-(5-methyl-2-pyridinyl)indole-5-carbonyl]azetidin-3-yl]piperazin-2-one;1-(5-methyl-2-pyridinyl)indole-5-carboxylic acid
SMILESCC(=O)N1CCN(C2CNC2)CC1.CCN1CCN(C2CN(C(=O)c3ccc4c(ccn4-c4ccc(C)cn4)c3)C2)CC1=O.Cc1ccc(-n2ccc3cc(C(=O)O)ccc32)nc1
InChIInChI=1S/C24H27N5O2.C15H12N2O2.C9H17N3O/c1-3-26-10-11-27(16-23(26)30)20-14-28(15-20)24(31)19-5-6-21-18(12-19)8-9-29(21)22-7-4-17(2)13-25-22;1-10-2-5-14(16-9-10)17-7-6-11-8-12(15(18)19)3-4-13(11)17;1-8(13)11-2-4-12(5-3-11)9-6-10-7-9/h4-9,12-13,20H,3,10-11,14-16H2,1-2H3;2-9H,1H3,(H,18,19);9-10H,2-7H2,1H3
InChIKeyHWUOIUOQSJZLCS-UHFFFAOYSA-N
XLogP4.48
TPSA152.38 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds7
Heavy Atoms63
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500853.04
LogP ≤ 54.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Analyze 1-[4-(azetidin-3-yl)piperazin-1-yl]ethanone;1-ethyl-4-[1-[1-(5-methyl-2-pyridinyl)indole-5-carbonyl]azetidin-3-yl]piperazin-2-one;1-(5-methyl-2-pyridinyl)indole-5-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(azetidin-3-yl)piperazin-1-yl]ethanone;1-ethyl-4-[1-[1-(5-methyl-2-pyridinyl)indole-5-carbonyl]azetidin-3-yl]piperazin-2-one;1-(5-methyl-2-pyridinyl)indole-5-carboxylic acid?
The IUPAC name of 1-[4-(azetidin-3-yl)piperazin-1-yl]ethanone;1-ethyl-4-[1-[1-(5-methyl-2-pyridinyl)indole-5-carbonyl]azetidin-3-yl]piperazin-2-one;1-(5-methyl-2-pyridinyl)indole-5-carboxylic acid (CID 158610736) is 1-[4-(azetidin-3-yl)piperazin-1-yl]ethanone;1-ethyl-4-[1-[1-(5-methyl-2-pyridinyl)indole-5-carbonyl]azetidin-3-yl]piperazin-2-one;1-(5-methyl-2-pyridinyl)indole-5-carboxylic acid.
What is the SMILES notation for 1-[4-(azetidin-3-yl)piperazin-1-yl]ethanone;1-ethyl-4-[1-[1-(5-methyl-2-pyridinyl)indole-5-carbonyl]azetidin-3-yl]piperazin-2-one;1-(5-methyl-2-pyridinyl)indole-5-carboxylic acid?
The canonical SMILES for 1-[4-(azetidin-3-yl)piperazin-1-yl]ethanone;1-ethyl-4-[1-[1-(5-methyl-2-pyridinyl)indole-5-carbonyl]azetidin-3-yl]piperazin-2-one;1-(5-methyl-2-pyridinyl)indole-5-carboxylic acid is CC(=O)N1CCN(C2CNC2)CC1.CCN1CCN(C2CN(C(=O)c3ccc4c(ccn4-c4ccc(C)cn4)c3)C2)CC1=O.Cc1ccc(-n2ccc3cc(C(=O)O)ccc32)nc1.
What is the InChIKey of 1-[4-(azetidin-3-yl)piperazin-1-yl]ethanone;1-ethyl-4-[1-[1-(5-methyl-2-pyridinyl)indole-5-carbonyl]azetidin-3-yl]piperazin-2-one;1-(5-methyl-2-pyridinyl)indole-5-carboxylic acid?
The InChIKey is HWUOIUOQSJZLCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27N5O2.C15H12N2O2.C9H17N3O/c1-3-26-10-11-27(16-23(26)30)20-14-28(15-20)24(31)19-5-6-21-18(12-19)8-9-29(21)22-7-4-17(2)13-25-22;1-10-2-5-14(16-9-10)17-7-6-11-8-12(15(18)19)3-4-13(11)17;1-8(13)11-2-4-12(5-3-11)9-6-10-7-9/h4-9,12-13,20H,3,10-11,14-16H2,1-2H3;2-9H,1H3,(H,18,19);9-10H,2-7H2,1H3.
What are the key properties of 1-[4-(azetidin-3-yl)piperazin-1-yl]ethanone;1-ethyl-4-[1-[1-(5-methyl-2-pyridinyl)indole-5-carbonyl]azetidin-3-yl]piperazin-2-one;1-(5-methyl-2-pyridinyl)indole-5-carboxylic acid?
1-[4-(azetidin-3-yl)piperazin-1-yl]ethanone;1-ethyl-4-[1-[1-(5-methyl-2-pyridinyl)indole-5-carbonyl]azetidin-3-yl]piperazin-2-one;1-(5-methyl-2-pyridinyl)indole-5-carboxylic acid has a molecular weight of 853.04 g/mol, XLogP of 4.48, 7 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(azetidin-3-yl)piperazin-1-yl]ethanone;1-ethyl-4-[1-[1-(5-methyl-2-pyridinyl)indole-5-carbonyl]azetidin-3-yl]piperazin-2-one;1-(5-methyl-2-pyridinyl)indole-5-carboxylic acid is sourced from PubChem (CID 158610736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).