1-[2-(3,3-difluoropyrrolidin-1-yl)-2-oxoethyl]-1'-(1H-indazole-5-carbonyl)-4-methylspiro[indole-3,4'-piperidine]-2-one

C27H27F2N5O3 — CID 130301862

IUPAC1-[2-(3,3-difluoropyrrolidin-1-yl)-2-oxoethyl]-1'-(1H-indazole-5-carbonyl)-4-methylspiro[indole-3,4'-piperidine]-2-one
SMILESCc1cccc2c1C1(CCN(C(=O)c3ccc4[nH]ncc4c3)CC1)C(=O)N2CC(=O)N1CCC(F)(F)C1
InChIInChI=1S/C27H27F2N5O3/c1-17-3-2-4-21-23(17)26(25(37)34(21)15-22(35)33-12-9-27(28,29)16-33)7-10-32(11-8-26)24(36)18-5-6-20-19(13-18)14-30-31-20/h2-6,13-14H,7-12,15-16H2,1H3,(H,30,31)
InChIKeyCTRNHPYKEYLZMR-UHFFFAOYSA-N
MW507.54 g/mol
LogP3.26
Rot. Bonds3

About 1-[2-(3,3-difluoropyrrolidin-1-yl)-2-oxoethyl]-1'-(1H-indazole-5-carbonyl)-4-methylspiro[indole-3,4'-piperidine]-2-one

1-[2-(3,3-difluoropyrrolidin-1-yl)-2-oxoethyl]-1'-(1H-indazole-5-carbonyl)-4-methylspiro[indole-3,4'-piperidine]-2-one (PubChem CID 130301862) has the molecular formula C27H27F2N5O3 and a molecular weight of 507.54 g/mol. Its IUPAC name is 1-[2-(3,3-difluoropyrrolidin-1-yl)-2-oxoethyl]-1'-(1H-indazole-5-carbonyl)-4-methylspiro[indole-3,4'-piperidine]-2-one.

Molecular Properties

Compound Name1-[2-(3,3-difluoropyrrolidin-1-yl)-2-oxoethyl]-1'-(1H-indazole-5-carbonyl)-4-methylspiro[indole-3,4'-piperidine]-2-one
PubChem CID130301862
Molecular FormulaC27H27F2N5O3
Molecular Weight507.54 g/mol
Exact Mass507.21
IUPAC Name1-[2-(3,3-difluoropyrrolidin-1-yl)-2-oxoethyl]-1'-(1H-indazole-5-carbonyl)-4-methylspiro[indole-3,4'-piperidine]-2-one
SMILESCc1cccc2c1C1(CCN(C(=O)c3ccc4[nH]ncc4c3)CC1)C(=O)N2CC(=O)N1CCC(F)(F)C1
InChIInChI=1S/C27H27F2N5O3/c1-17-3-2-4-21-23(17)26(25(37)34(21)15-22(35)33-12-9-27(28,29)16-33)7-10-32(11-8-26)24(36)18-5-6-20-19(13-18)14-30-31-20/h2-6,13-14H,7-12,15-16H2,1H3,(H,30,31)
InChIKeyCTRNHPYKEYLZMR-UHFFFAOYSA-N
XLogP3.26
TPSA89.61 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500507.54
LogP ≤ 53.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(3,3-difluoropyrrolidin-1-yl)-2-oxoethyl]-1'-(1H-indazole-5-carbonyl)-4-methylspiro[indole-3,4'-piperidine]-2-one?
The IUPAC name of 1-[2-(3,3-difluoropyrrolidin-1-yl)-2-oxoethyl]-1'-(1H-indazole-5-carbonyl)-4-methylspiro[indole-3,4'-piperidine]-2-one (CID 130301862) is 1-[2-(3,3-difluoropyrrolidin-1-yl)-2-oxoethyl]-1'-(1H-indazole-5-carbonyl)-4-methylspiro[indole-3,4'-piperidine]-2-one.
What is the SMILES notation for 1-[2-(3,3-difluoropyrrolidin-1-yl)-2-oxoethyl]-1'-(1H-indazole-5-carbonyl)-4-methylspiro[indole-3,4'-piperidine]-2-one?
The canonical SMILES for 1-[2-(3,3-difluoropyrrolidin-1-yl)-2-oxoethyl]-1'-(1H-indazole-5-carbonyl)-4-methylspiro[indole-3,4'-piperidine]-2-one is Cc1cccc2c1C1(CCN(C(=O)c3ccc4[nH]ncc4c3)CC1)C(=O)N2CC(=O)N1CCC(F)(F)C1.
What is the InChIKey of 1-[2-(3,3-difluoropyrrolidin-1-yl)-2-oxoethyl]-1'-(1H-indazole-5-carbonyl)-4-methylspiro[indole-3,4'-piperidine]-2-one?
The InChIKey is CTRNHPYKEYLZMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27F2N5O3/c1-17-3-2-4-21-23(17)26(25(37)34(21)15-22(35)33-12-9-27(28,29)16-33)7-10-32(11-8-26)24(36)18-5-6-20-19(13-18)14-30-31-20/h2-6,13-14H,7-12,15-16H2,1H3,(H,30,31).
What are the key properties of 1-[2-(3,3-difluoropyrrolidin-1-yl)-2-oxoethyl]-1'-(1H-indazole-5-carbonyl)-4-methylspiro[indole-3,4'-piperidine]-2-one?
1-[2-(3,3-difluoropyrrolidin-1-yl)-2-oxoethyl]-1'-(1H-indazole-5-carbonyl)-4-methylspiro[indole-3,4'-piperidine]-2-one has a molecular weight of 507.54 g/mol, XLogP of 3.26, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(3,3-difluoropyrrolidin-1-yl)-2-oxoethyl]-1'-(1H-indazole-5-carbonyl)-4-methylspiro[indole-3,4'-piperidine]-2-one is sourced from PubChem (CID 130301862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).