4-[1-[5-(3-methoxyphenyl)pyrimidin-2-yl]spiro[2H-indole-3,1'-cyclopropane]-6-carbonyl]piperazin-2-one

C26H25N5O3 — CID 118659917

IUPAC4-[1-[5-(3-methoxyphenyl)pyrimidin-2-yl]spiro[2H-indole-3,1'-cyclopropane]-6-carbonyl]piperazin-2-one
SMILESCOc1cccc(-c2cnc(N3CC4(CC4)c4ccc(C(=O)N5CCNC(=O)C5)cc43)nc2)c1
InChIInChI=1S/C26H25N5O3/c1-34-20-4-2-3-17(11-20)19-13-28-25(29-14-19)31-16-26(7-8-26)21-6-5-18(12-22(21)31)24(33)30-10-9-27-23(32)15-30/h2-6,11-14H,7-10,15-16H2,1H3,(H,27,32)
InChIKeyZROSYJZXKAUCBG-UHFFFAOYSA-N
MW455.52 g/mol
LogP2.91
Rot. Bonds4

About 4-[1-[5-(3-methoxyphenyl)pyrimidin-2-yl]spiro[2H-indole-3,1'-cyclopropane]-6-carbonyl]piperazin-2-one

4-[1-[5-(3-methoxyphenyl)pyrimidin-2-yl]spiro[2H-indole-3,1'-cyclopropane]-6-carbonyl]piperazin-2-one (PubChem CID 118659917) has the molecular formula C26H25N5O3 and a molecular weight of 455.52 g/mol. Its IUPAC name is 4-[1-[5-(3-methoxyphenyl)pyrimidin-2-yl]spiro[2H-indole-3,1'-cyclopropane]-6-carbonyl]piperazin-2-one.

Molecular Properties

Compound Name4-[1-[5-(3-methoxyphenyl)pyrimidin-2-yl]spiro[2H-indole-3,1'-cyclopropane]-6-carbonyl]piperazin-2-one
PubChem CID118659917
Molecular FormulaC26H25N5O3
Molecular Weight455.52 g/mol
Exact Mass455.20
IUPAC Name4-[1-[5-(3-methoxyphenyl)pyrimidin-2-yl]spiro[2H-indole-3,1'-cyclopropane]-6-carbonyl]piperazin-2-one
SMILESCOc1cccc(-c2cnc(N3CC4(CC4)c4ccc(C(=O)N5CCNC(=O)C5)cc43)nc2)c1
InChIInChI=1S/C26H25N5O3/c1-34-20-4-2-3-17(11-20)19-13-28-25(29-14-19)31-16-26(7-8-26)21-6-5-18(12-22(21)31)24(33)30-10-9-27-23(32)15-30/h2-6,11-14H,7-10,15-16H2,1H3,(H,27,32)
InChIKeyZROSYJZXKAUCBG-UHFFFAOYSA-N
XLogP2.91
TPSA87.66 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.52
LogP ≤ 52.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[1-[5-(3-methoxyphenyl)pyrimidin-2-yl]spiro[2H-indole-3,1'-cyclopropane]-6-carbonyl]piperazin-2-one?
The IUPAC name of 4-[1-[5-(3-methoxyphenyl)pyrimidin-2-yl]spiro[2H-indole-3,1'-cyclopropane]-6-carbonyl]piperazin-2-one (CID 118659917) is 4-[1-[5-(3-methoxyphenyl)pyrimidin-2-yl]spiro[2H-indole-3,1'-cyclopropane]-6-carbonyl]piperazin-2-one.
What is the SMILES notation for 4-[1-[5-(3-methoxyphenyl)pyrimidin-2-yl]spiro[2H-indole-3,1'-cyclopropane]-6-carbonyl]piperazin-2-one?
The canonical SMILES for 4-[1-[5-(3-methoxyphenyl)pyrimidin-2-yl]spiro[2H-indole-3,1'-cyclopropane]-6-carbonyl]piperazin-2-one is COc1cccc(-c2cnc(N3CC4(CC4)c4ccc(C(=O)N5CCNC(=O)C5)cc43)nc2)c1.
What is the InChIKey of 4-[1-[5-(3-methoxyphenyl)pyrimidin-2-yl]spiro[2H-indole-3,1'-cyclopropane]-6-carbonyl]piperazin-2-one?
The InChIKey is ZROSYJZXKAUCBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25N5O3/c1-34-20-4-2-3-17(11-20)19-13-28-25(29-14-19)31-16-26(7-8-26)21-6-5-18(12-22(21)31)24(33)30-10-9-27-23(32)15-30/h2-6,11-14H,7-10,15-16H2,1H3,(H,27,32).
What are the key properties of 4-[1-[5-(3-methoxyphenyl)pyrimidin-2-yl]spiro[2H-indole-3,1'-cyclopropane]-6-carbonyl]piperazin-2-one?
4-[1-[5-(3-methoxyphenyl)pyrimidin-2-yl]spiro[2H-indole-3,1'-cyclopropane]-6-carbonyl]piperazin-2-one has a molecular weight of 455.52 g/mol, XLogP of 2.91, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-[5-(3-methoxyphenyl)pyrimidin-2-yl]spiro[2H-indole-3,1'-cyclopropane]-6-carbonyl]piperazin-2-one is sourced from PubChem (CID 118659917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).