[1-[5-(5-chloro-2-fluorophenyl)pyrimidin-2-yl]spiro[2H-indole-3,1'-cyclopropane]-6-yl]-morpholin-4-ylmethanone

C25H22ClFN4O2 — CID 138403737

IUPAC[1-[5-(5-chloro-2-fluorophenyl)pyrimidin-2-yl]spiro[2H-indole-3,1'-cyclopropane]-6-yl]-morpholin-4-ylmethanone
SMILESO=C(c1ccc2c(c1)N(c1ncc(-c3cc(Cl)ccc3F)cn1)CC21CC1)N1CCOCC1
InChIInChI=1S/C25H22ClFN4O2/c26-18-2-4-21(27)19(12-18)17-13-28-24(29-14-17)31-15-25(5-6-25)20-3-1-16(11-22(20)31)23(32)30-7-9-33-10-8-30/h1-4,11-14H,5-10,15H2
InChIKeyNSOGWRWITZEXHF-UHFFFAOYSA-N
MW464.93 g/mol
LogP4.59
Rot. Bonds3

About [1-[5-(5-chloro-2-fluorophenyl)pyrimidin-2-yl]spiro[2H-indole-3,1'-cyclopropane]-6-yl]-morpholin-4-ylmethanone

[1-[5-(5-chloro-2-fluorophenyl)pyrimidin-2-yl]spiro[2H-indole-3,1'-cyclopropane]-6-yl]-morpholin-4-ylmethanone (PubChem CID 138403737) has the molecular formula C25H22ClFN4O2 and a molecular weight of 464.93 g/mol. Its IUPAC name is [1-[5-(5-chloro-2-fluorophenyl)pyrimidin-2-yl]spiro[2H-indole-3,1'-cyclopropane]-6-yl]-morpholin-4-ylmethanone.

Molecular Properties

Compound Name[1-[5-(5-chloro-2-fluorophenyl)pyrimidin-2-yl]spiro[2H-indole-3,1'-cyclopropane]-6-yl]-morpholin-4-ylmethanone
PubChem CID138403737
Molecular FormulaC25H22ClFN4O2
Molecular Weight464.93 g/mol
Exact Mass464.14
IUPAC Name[1-[5-(5-chloro-2-fluorophenyl)pyrimidin-2-yl]spiro[2H-indole-3,1'-cyclopropane]-6-yl]-morpholin-4-ylmethanone
SMILESO=C(c1ccc2c(c1)N(c1ncc(-c3cc(Cl)ccc3F)cn1)CC21CC1)N1CCOCC1
InChIInChI=1S/C25H22ClFN4O2/c26-18-2-4-21(27)19(12-18)17-13-28-24(29-14-17)31-15-25(5-6-25)20-3-1-16(11-22(20)31)23(32)30-7-9-33-10-8-30/h1-4,11-14H,5-10,15H2
InChIKeyNSOGWRWITZEXHF-UHFFFAOYSA-N
XLogP4.59
TPSA58.56 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.93
LogP ≤ 54.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [1-[5-(5-chloro-2-fluorophenyl)pyrimidin-2-yl]spiro[2H-indole-3,1'-cyclopropane]-6-yl]-morpholin-4-ylmethanone?
The IUPAC name of [1-[5-(5-chloro-2-fluorophenyl)pyrimidin-2-yl]spiro[2H-indole-3,1'-cyclopropane]-6-yl]-morpholin-4-ylmethanone (CID 138403737) is [1-[5-(5-chloro-2-fluorophenyl)pyrimidin-2-yl]spiro[2H-indole-3,1'-cyclopropane]-6-yl]-morpholin-4-ylmethanone.
What is the SMILES notation for [1-[5-(5-chloro-2-fluorophenyl)pyrimidin-2-yl]spiro[2H-indole-3,1'-cyclopropane]-6-yl]-morpholin-4-ylmethanone?
The canonical SMILES for [1-[5-(5-chloro-2-fluorophenyl)pyrimidin-2-yl]spiro[2H-indole-3,1'-cyclopropane]-6-yl]-morpholin-4-ylmethanone is O=C(c1ccc2c(c1)N(c1ncc(-c3cc(Cl)ccc3F)cn1)CC21CC1)N1CCOCC1.
What is the InChIKey of [1-[5-(5-chloro-2-fluorophenyl)pyrimidin-2-yl]spiro[2H-indole-3,1'-cyclopropane]-6-yl]-morpholin-4-ylmethanone?
The InChIKey is NSOGWRWITZEXHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22ClFN4O2/c26-18-2-4-21(27)19(12-18)17-13-28-24(29-14-17)31-15-25(5-6-25)20-3-1-16(11-22(20)31)23(32)30-7-9-33-10-8-30/h1-4,11-14H,5-10,15H2.
What are the key properties of [1-[5-(5-chloro-2-fluorophenyl)pyrimidin-2-yl]spiro[2H-indole-3,1'-cyclopropane]-6-yl]-morpholin-4-ylmethanone?
[1-[5-(5-chloro-2-fluorophenyl)pyrimidin-2-yl]spiro[2H-indole-3,1'-cyclopropane]-6-yl]-morpholin-4-ylmethanone has a molecular weight of 464.93 g/mol, XLogP of 4.59, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[5-(5-chloro-2-fluorophenyl)pyrimidin-2-yl]spiro[2H-indole-3,1'-cyclopropane]-6-yl]-morpholin-4-ylmethanone is sourced from PubChem (CID 138403737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).