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

C26H25BrFN5O3 — CID 130302086

IUPAC4-bromo-1-[2-(3-fluoropyrrolidin-1-yl)-2-oxoethyl]-1'-(1H-indazole-5-carbonyl)spiro[indole-3,4'-piperidine]-2-one
SMILESO=C(CN1C(=O)C2(CCN(C(=O)c3ccc4[nH]ncc4c3)CC2)c2c(Br)cccc21)N1CCC(F)C1
InChIInChI=1S/C26H25BrFN5O3/c27-19-2-1-3-21-23(19)26(25(36)33(21)15-22(34)32-9-6-18(28)14-32)7-10-31(11-8-26)24(35)16-4-5-20-17(12-16)13-29-30-20/h1-5,12-13,18H,6-11,14-15H2,(H,29,30)
InChIKeyBAJMWGFCVWWQDN-UHFFFAOYSA-N
MW554.42 g/mol
LogP3.42
Rot. Bonds3

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

4-bromo-1-[2-(3-fluoropyrrolidin-1-yl)-2-oxoethyl]-1'-(1H-indazole-5-carbonyl)spiro[indole-3,4'-piperidine]-2-one (PubChem CID 130302086) has the molecular formula C26H25BrFN5O3 and a molecular weight of 554.42 g/mol. Its IUPAC name is 4-bromo-1-[2-(3-fluoropyrrolidin-1-yl)-2-oxoethyl]-1'-(1H-indazole-5-carbonyl)spiro[indole-3,4'-piperidine]-2-one.

Molecular Properties

Compound Name4-bromo-1-[2-(3-fluoropyrrolidin-1-yl)-2-oxoethyl]-1'-(1H-indazole-5-carbonyl)spiro[indole-3,4'-piperidine]-2-one
PubChem CID130302086
Molecular FormulaC26H25BrFN5O3
Molecular Weight554.42 g/mol
Exact Mass553.11
IUPAC Name4-bromo-1-[2-(3-fluoropyrrolidin-1-yl)-2-oxoethyl]-1'-(1H-indazole-5-carbonyl)spiro[indole-3,4'-piperidine]-2-one
SMILESO=C(CN1C(=O)C2(CCN(C(=O)c3ccc4[nH]ncc4c3)CC2)c2c(Br)cccc21)N1CCC(F)C1
InChIInChI=1S/C26H25BrFN5O3/c27-19-2-1-3-21-23(19)26(25(36)33(21)15-22(34)32-9-6-18(28)14-32)7-10-31(11-8-26)24(35)16-4-5-20-17(12-16)13-29-30-20/h1-5,12-13,18H,6-11,14-15H2,(H,29,30)
InChIKeyBAJMWGFCVWWQDN-UHFFFAOYSA-N
XLogP3.42
TPSA89.61 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500554.42
LogP ≤ 53.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-1-[2-(3-fluoropyrrolidin-1-yl)-2-oxoethyl]-1'-(1H-indazole-5-carbonyl)spiro[indole-3,4'-piperidine]-2-one?
The IUPAC name of 4-bromo-1-[2-(3-fluoropyrrolidin-1-yl)-2-oxoethyl]-1'-(1H-indazole-5-carbonyl)spiro[indole-3,4'-piperidine]-2-one (CID 130302086) is 4-bromo-1-[2-(3-fluoropyrrolidin-1-yl)-2-oxoethyl]-1'-(1H-indazole-5-carbonyl)spiro[indole-3,4'-piperidine]-2-one.
What is the SMILES notation for 4-bromo-1-[2-(3-fluoropyrrolidin-1-yl)-2-oxoethyl]-1'-(1H-indazole-5-carbonyl)spiro[indole-3,4'-piperidine]-2-one?
The canonical SMILES for 4-bromo-1-[2-(3-fluoropyrrolidin-1-yl)-2-oxoethyl]-1'-(1H-indazole-5-carbonyl)spiro[indole-3,4'-piperidine]-2-one is O=C(CN1C(=O)C2(CCN(C(=O)c3ccc4[nH]ncc4c3)CC2)c2c(Br)cccc21)N1CCC(F)C1.
What is the InChIKey of 4-bromo-1-[2-(3-fluoropyrrolidin-1-yl)-2-oxoethyl]-1'-(1H-indazole-5-carbonyl)spiro[indole-3,4'-piperidine]-2-one?
The InChIKey is BAJMWGFCVWWQDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25BrFN5O3/c27-19-2-1-3-21-23(19)26(25(36)33(21)15-22(34)32-9-6-18(28)14-32)7-10-31(11-8-26)24(35)16-4-5-20-17(12-16)13-29-30-20/h1-5,12-13,18H,6-11,14-15H2,(H,29,30).
What are the key properties of 4-bromo-1-[2-(3-fluoropyrrolidin-1-yl)-2-oxoethyl]-1'-(1H-indazole-5-carbonyl)spiro[indole-3,4'-piperidine]-2-one?
4-bromo-1-[2-(3-fluoropyrrolidin-1-yl)-2-oxoethyl]-1'-(1H-indazole-5-carbonyl)spiro[indole-3,4'-piperidine]-2-one has a molecular weight of 554.42 g/mol, XLogP of 3.42, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-1-[2-(3-fluoropyrrolidin-1-yl)-2-oxoethyl]-1'-(1H-indazole-5-carbonyl)spiro[indole-3,4'-piperidine]-2-one is sourced from PubChem (CID 130302086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).