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

C28H30FN5O3 — CID 130301963

IUPAC1-[2-(3-fluoro-3-methylpyrrolidin-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(C)(F)C1
InChIInChI=1S/C28H30FN5O3/c1-18-4-3-5-22-24(18)28(26(37)34(22)16-23(35)33-11-8-27(2,29)17-33)9-12-32(13-10-28)25(36)19-6-7-21-20(14-19)15-30-31-21/h3-7,14-15H,8-13,16-17H2,1-2H3,(H,30,31)
InChIKeyIFGABTLALHVJPX-UHFFFAOYSA-N
MW503.58 g/mol
LogP3.35
Rot. Bonds3

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

1-[2-(3-fluoro-3-methylpyrrolidin-1-yl)-2-oxoethyl]-1'-(1H-indazole-5-carbonyl)-4-methylspiro[indole-3,4'-piperidine]-2-one (PubChem CID 130301963) has the molecular formula C28H30FN5O3 and a molecular weight of 503.58 g/mol. Its IUPAC name is 1-[2-(3-fluoro-3-methylpyrrolidin-1-yl)-2-oxoethyl]-1'-(1H-indazole-5-carbonyl)-4-methylspiro[indole-3,4'-piperidine]-2-one.

Molecular Properties

Compound Name1-[2-(3-fluoro-3-methylpyrrolidin-1-yl)-2-oxoethyl]-1'-(1H-indazole-5-carbonyl)-4-methylspiro[indole-3,4'-piperidine]-2-one
PubChem CID130301963
Molecular FormulaC28H30FN5O3
Molecular Weight503.58 g/mol
Exact Mass503.23
IUPAC Name1-[2-(3-fluoro-3-methylpyrrolidin-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(C)(F)C1
InChIInChI=1S/C28H30FN5O3/c1-18-4-3-5-22-24(18)28(26(37)34(22)16-23(35)33-11-8-27(2,29)17-33)9-12-32(13-10-28)25(36)19-6-7-21-20(14-19)15-30-31-21/h3-7,14-15H,8-13,16-17H2,1-2H3,(H,30,31)
InChIKeyIFGABTLALHVJPX-UHFFFAOYSA-N
XLogP3.35
TPSA89.61 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500503.58
LogP ≤ 53.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(3-fluoro-3-methylpyrrolidin-1-yl)-2-oxoethyl]-1'-(1H-indazole-5-carbonyl)-4-methylspiro[indole-3,4'-piperidine]-2-one?
The IUPAC name of 1-[2-(3-fluoro-3-methylpyrrolidin-1-yl)-2-oxoethyl]-1'-(1H-indazole-5-carbonyl)-4-methylspiro[indole-3,4'-piperidine]-2-one (CID 130301963) is 1-[2-(3-fluoro-3-methylpyrrolidin-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-fluoro-3-methylpyrrolidin-1-yl)-2-oxoethyl]-1'-(1H-indazole-5-carbonyl)-4-methylspiro[indole-3,4'-piperidine]-2-one?
The canonical SMILES for 1-[2-(3-fluoro-3-methylpyrrolidin-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(C)(F)C1.
What is the InChIKey of 1-[2-(3-fluoro-3-methylpyrrolidin-1-yl)-2-oxoethyl]-1'-(1H-indazole-5-carbonyl)-4-methylspiro[indole-3,4'-piperidine]-2-one?
The InChIKey is IFGABTLALHVJPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30FN5O3/c1-18-4-3-5-22-24(18)28(26(37)34(22)16-23(35)33-11-8-27(2,29)17-33)9-12-32(13-10-28)25(36)19-6-7-21-20(14-19)15-30-31-21/h3-7,14-15H,8-13,16-17H2,1-2H3,(H,30,31).
What are the key properties of 1-[2-(3-fluoro-3-methylpyrrolidin-1-yl)-2-oxoethyl]-1'-(1H-indazole-5-carbonyl)-4-methylspiro[indole-3,4'-piperidine]-2-one?
1-[2-(3-fluoro-3-methylpyrrolidin-1-yl)-2-oxoethyl]-1'-(1H-indazole-5-carbonyl)-4-methylspiro[indole-3,4'-piperidine]-2-one has a molecular weight of 503.58 g/mol, XLogP of 3.35, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(3-fluoro-3-methylpyrrolidin-1-yl)-2-oxoethyl]-1'-(1H-indazole-5-carbonyl)-4-methylspiro[indole-3,4'-piperidine]-2-one is sourced from PubChem (CID 130301963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).