2-[1-[5-(2-fluorophenyl)pyrimidin-2-yl]spiro[2H-indole-3,1'-cyclopropane]-6-yl]piperazine-1-carbaldehyde

C25H24FN5O — CID 126644015

IUPAC2-[1-[5-(2-fluorophenyl)pyrimidin-2-yl]spiro[2H-indole-3,1'-cyclopropane]-6-yl]piperazine-1-carbaldehyde
SMILESO=CN1CCNCC1c1ccc2c(c1)N(c1ncc(-c3ccccc3F)cn1)CC21CC1
InChIInChI=1S/C25H24FN5O/c26-21-4-2-1-3-19(21)18-12-28-24(29-13-18)31-15-25(7-8-25)20-6-5-17(11-22(20)31)23-14-27-9-10-30(23)16-32/h1-6,11-13,16,23,27H,7-10,14-15H2
InChIKeyKMAORPAHQTYQJM-UHFFFAOYSA-N
MW429.50 g/mol
LogP3.57
Rot. Bonds4

About 2-[1-[5-(2-fluorophenyl)pyrimidin-2-yl]spiro[2H-indole-3,1'-cyclopropane]-6-yl]piperazine-1-carbaldehyde

2-[1-[5-(2-fluorophenyl)pyrimidin-2-yl]spiro[2H-indole-3,1'-cyclopropane]-6-yl]piperazine-1-carbaldehyde (PubChem CID 126644015) has the molecular formula C25H24FN5O and a molecular weight of 429.50 g/mol. Its IUPAC name is 2-[1-[5-(2-fluorophenyl)pyrimidin-2-yl]spiro[2H-indole-3,1'-cyclopropane]-6-yl]piperazine-1-carbaldehyde.

Molecular Properties

Compound Name2-[1-[5-(2-fluorophenyl)pyrimidin-2-yl]spiro[2H-indole-3,1'-cyclopropane]-6-yl]piperazine-1-carbaldehyde
PubChem CID126644015
Molecular FormulaC25H24FN5O
Molecular Weight429.50 g/mol
Exact Mass429.20
IUPAC Name2-[1-[5-(2-fluorophenyl)pyrimidin-2-yl]spiro[2H-indole-3,1'-cyclopropane]-6-yl]piperazine-1-carbaldehyde
SMILESO=CN1CCNCC1c1ccc2c(c1)N(c1ncc(-c3ccccc3F)cn1)CC21CC1
InChIInChI=1S/C25H24FN5O/c26-21-4-2-1-3-19(21)18-12-28-24(29-13-18)31-15-25(7-8-25)20-6-5-17(11-22(20)31)23-14-27-9-10-30(23)16-32/h1-6,11-13,16,23,27H,7-10,14-15H2
InChIKeyKMAORPAHQTYQJM-UHFFFAOYSA-N
XLogP3.57
TPSA61.36 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.50
LogP ≤ 53.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[1-[5-(2-fluorophenyl)pyrimidin-2-yl]spiro[2H-indole-3,1'-cyclopropane]-6-yl]piperazine-1-carbaldehyde?
The IUPAC name of 2-[1-[5-(2-fluorophenyl)pyrimidin-2-yl]spiro[2H-indole-3,1'-cyclopropane]-6-yl]piperazine-1-carbaldehyde (CID 126644015) is 2-[1-[5-(2-fluorophenyl)pyrimidin-2-yl]spiro[2H-indole-3,1'-cyclopropane]-6-yl]piperazine-1-carbaldehyde.
What is the SMILES notation for 2-[1-[5-(2-fluorophenyl)pyrimidin-2-yl]spiro[2H-indole-3,1'-cyclopropane]-6-yl]piperazine-1-carbaldehyde?
The canonical SMILES for 2-[1-[5-(2-fluorophenyl)pyrimidin-2-yl]spiro[2H-indole-3,1'-cyclopropane]-6-yl]piperazine-1-carbaldehyde is O=CN1CCNCC1c1ccc2c(c1)N(c1ncc(-c3ccccc3F)cn1)CC21CC1.
What is the InChIKey of 2-[1-[5-(2-fluorophenyl)pyrimidin-2-yl]spiro[2H-indole-3,1'-cyclopropane]-6-yl]piperazine-1-carbaldehyde?
The InChIKey is KMAORPAHQTYQJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24FN5O/c26-21-4-2-1-3-19(21)18-12-28-24(29-13-18)31-15-25(7-8-25)20-6-5-17(11-22(20)31)23-14-27-9-10-30(23)16-32/h1-6,11-13,16,23,27H,7-10,14-15H2.
What are the key properties of 2-[1-[5-(2-fluorophenyl)pyrimidin-2-yl]spiro[2H-indole-3,1'-cyclopropane]-6-yl]piperazine-1-carbaldehyde?
2-[1-[5-(2-fluorophenyl)pyrimidin-2-yl]spiro[2H-indole-3,1'-cyclopropane]-6-yl]piperazine-1-carbaldehyde has a molecular weight of 429.50 g/mol, XLogP of 3.57, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[5-(2-fluorophenyl)pyrimidin-2-yl]spiro[2H-indole-3,1'-cyclopropane]-6-yl]piperazine-1-carbaldehyde is sourced from PubChem (CID 126644015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).