1'-[6-chloro-1-(pyrimidin-5-ylmethyl)indole-3-carbonyl]-6-fluorospiro[2-benzofuran-3,4'-piperidine]-1-one

C26H20ClFN4O3 — CID 59657653

IUPAC1'-[6-chloro-1-(pyrimidin-5-ylmethyl)indole-3-carbonyl]-6-fluorospiro[2-benzofuran-3,4'-piperidine]-1-one
SMILESO=C1OC2(CCN(C(=O)c3cn(Cc4cncnc4)c4cc(Cl)ccc34)CC2)c2ccc(F)cc21
InChIInChI=1S/C26H20ClFN4O3/c27-17-1-3-19-21(14-32(23(19)9-17)13-16-11-29-15-30-12-16)24(33)31-7-5-26(6-8-31)22-4-2-18(28)10-20(22)25(34)35-26/h1-4,9-12,14-15H,5-8,13H2
InChIKeyYPRSMKRPXUVCFU-UHFFFAOYSA-N
MW490.92 g/mol
LogP4.57
Rot. Bonds3

About 1'-[6-chloro-1-(pyrimidin-5-ylmethyl)indole-3-carbonyl]-6-fluorospiro[2-benzofuran-3,4'-piperidine]-1-one

1'-[6-chloro-1-(pyrimidin-5-ylmethyl)indole-3-carbonyl]-6-fluorospiro[2-benzofuran-3,4'-piperidine]-1-one (PubChem CID 59657653) has the molecular formula C26H20ClFN4O3 and a molecular weight of 490.92 g/mol. Its IUPAC name is 1'-[6-chloro-1-(pyrimidin-5-ylmethyl)indole-3-carbonyl]-6-fluorospiro[2-benzofuran-3,4'-piperidine]-1-one.

Molecular Properties

Compound Name1'-[6-chloro-1-(pyrimidin-5-ylmethyl)indole-3-carbonyl]-6-fluorospiro[2-benzofuran-3,4'-piperidine]-1-one
PubChem CID59657653
Molecular FormulaC26H20ClFN4O3
Molecular Weight490.92 g/mol
Exact Mass490.12
IUPAC Name1'-[6-chloro-1-(pyrimidin-5-ylmethyl)indole-3-carbonyl]-6-fluorospiro[2-benzofuran-3,4'-piperidine]-1-one
SMILESO=C1OC2(CCN(C(=O)c3cn(Cc4cncnc4)c4cc(Cl)ccc34)CC2)c2ccc(F)cc21
InChIInChI=1S/C26H20ClFN4O3/c27-17-1-3-19-21(14-32(23(19)9-17)13-16-11-29-15-30-12-16)24(33)31-7-5-26(6-8-31)22-4-2-18(28)10-20(22)25(34)35-26/h1-4,9-12,14-15H,5-8,13H2
InChIKeyYPRSMKRPXUVCFU-UHFFFAOYSA-N
XLogP4.57
TPSA77.32 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.92
LogP ≤ 54.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1'-[6-chloro-1-(pyrimidin-5-ylmethyl)indole-3-carbonyl]-6-fluorospiro[2-benzofuran-3,4'-piperidine]-1-one?
The IUPAC name of 1'-[6-chloro-1-(pyrimidin-5-ylmethyl)indole-3-carbonyl]-6-fluorospiro[2-benzofuran-3,4'-piperidine]-1-one (CID 59657653) is 1'-[6-chloro-1-(pyrimidin-5-ylmethyl)indole-3-carbonyl]-6-fluorospiro[2-benzofuran-3,4'-piperidine]-1-one.
What is the SMILES notation for 1'-[6-chloro-1-(pyrimidin-5-ylmethyl)indole-3-carbonyl]-6-fluorospiro[2-benzofuran-3,4'-piperidine]-1-one?
The canonical SMILES for 1'-[6-chloro-1-(pyrimidin-5-ylmethyl)indole-3-carbonyl]-6-fluorospiro[2-benzofuran-3,4'-piperidine]-1-one is O=C1OC2(CCN(C(=O)c3cn(Cc4cncnc4)c4cc(Cl)ccc34)CC2)c2ccc(F)cc21.
What is the InChIKey of 1'-[6-chloro-1-(pyrimidin-5-ylmethyl)indole-3-carbonyl]-6-fluorospiro[2-benzofuran-3,4'-piperidine]-1-one?
The InChIKey is YPRSMKRPXUVCFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H20ClFN4O3/c27-17-1-3-19-21(14-32(23(19)9-17)13-16-11-29-15-30-12-16)24(33)31-7-5-26(6-8-31)22-4-2-18(28)10-20(22)25(34)35-26/h1-4,9-12,14-15H,5-8,13H2.
What are the key properties of 1'-[6-chloro-1-(pyrimidin-5-ylmethyl)indole-3-carbonyl]-6-fluorospiro[2-benzofuran-3,4'-piperidine]-1-one?
1'-[6-chloro-1-(pyrimidin-5-ylmethyl)indole-3-carbonyl]-6-fluorospiro[2-benzofuran-3,4'-piperidine]-1-one has a molecular weight of 490.92 g/mol, XLogP of 4.57, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1'-[6-chloro-1-(pyrimidin-5-ylmethyl)indole-3-carbonyl]-6-fluorospiro[2-benzofuran-3,4'-piperidine]-1-one is sourced from PubChem (CID 59657653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).