1'-[2-(1-phenyl-6,7-dihydro-5H-indazol-4-ylidene)ethyl]spiro[1H-2-benzofuran-3,4'-piperidine]

C27H29N3O — CID 67019498

IUPAC1'-[2-(1-phenyl-6,7-dihydro-5H-indazol-4-ylidene)ethyl]spiro[1H-2-benzofuran-3,4'-piperidine]
SMILESC(CN1CCC2(CC1)OCc1ccccc12)=C1CCCc2c1cnn2-c1ccccc1
InChIInChI=1S/C27H29N3O/c1-2-9-23(10-3-1)30-26-12-6-8-21(24(26)19-28-30)13-16-29-17-14-27(15-18-29)25-11-5-4-7-22(25)20-31-27/h1-5,7,9-11,13,19H,6,8,12,14-18,20H2
InChIKeyWKROMSXQXIQCOK-UHFFFAOYSA-N
MW411.55 g/mol
LogP5.11
Rot. Bonds3

About 1'-[2-(1-phenyl-6,7-dihydro-5H-indazol-4-ylidene)ethyl]spiro[1H-2-benzofuran-3,4'-piperidine]

1'-[2-(1-phenyl-6,7-dihydro-5H-indazol-4-ylidene)ethyl]spiro[1H-2-benzofuran-3,4'-piperidine] (PubChem CID 67019498) has the molecular formula C27H29N3O and a molecular weight of 411.55 g/mol. Its IUPAC name is 1'-[2-(1-phenyl-6,7-dihydro-5H-indazol-4-ylidene)ethyl]spiro[1H-2-benzofuran-3,4'-piperidine].

Molecular Properties

Compound Name1'-[2-(1-phenyl-6,7-dihydro-5H-indazol-4-ylidene)ethyl]spiro[1H-2-benzofuran-3,4'-piperidine]
PubChem CID67019498
Molecular FormulaC27H29N3O
Molecular Weight411.55 g/mol
Exact Mass411.23
IUPAC Name1'-[2-(1-phenyl-6,7-dihydro-5H-indazol-4-ylidene)ethyl]spiro[1H-2-benzofuran-3,4'-piperidine]
SMILESC(CN1CCC2(CC1)OCc1ccccc12)=C1CCCc2c1cnn2-c1ccccc1
InChIInChI=1S/C27H29N3O/c1-2-9-23(10-3-1)30-26-12-6-8-21(24(26)19-28-30)13-16-29-17-14-27(15-18-29)25-11-5-4-7-22(25)20-31-27/h1-5,7,9-11,13,19H,6,8,12,14-18,20H2
InChIKeyWKROMSXQXIQCOK-UHFFFAOYSA-N
XLogP5.11
TPSA30.29 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500411.55
LogP ≤ 55.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1'-[2-(1-phenyl-6,7-dihydro-5H-indazol-4-ylidene)ethyl]spiro[1H-2-benzofuran-3,4'-piperidine]?
The IUPAC name of 1'-[2-(1-phenyl-6,7-dihydro-5H-indazol-4-ylidene)ethyl]spiro[1H-2-benzofuran-3,4'-piperidine] (CID 67019498) is 1'-[2-(1-phenyl-6,7-dihydro-5H-indazol-4-ylidene)ethyl]spiro[1H-2-benzofuran-3,4'-piperidine].
What is the SMILES notation for 1'-[2-(1-phenyl-6,7-dihydro-5H-indazol-4-ylidene)ethyl]spiro[1H-2-benzofuran-3,4'-piperidine]?
The canonical SMILES for 1'-[2-(1-phenyl-6,7-dihydro-5H-indazol-4-ylidene)ethyl]spiro[1H-2-benzofuran-3,4'-piperidine] is C(CN1CCC2(CC1)OCc1ccccc12)=C1CCCc2c1cnn2-c1ccccc1.
What is the InChIKey of 1'-[2-(1-phenyl-6,7-dihydro-5H-indazol-4-ylidene)ethyl]spiro[1H-2-benzofuran-3,4'-piperidine]?
The InChIKey is WKROMSXQXIQCOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29N3O/c1-2-9-23(10-3-1)30-26-12-6-8-21(24(26)19-28-30)13-16-29-17-14-27(15-18-29)25-11-5-4-7-22(25)20-31-27/h1-5,7,9-11,13,19H,6,8,12,14-18,20H2.
What are the key properties of 1'-[2-(1-phenyl-6,7-dihydro-5H-indazol-4-ylidene)ethyl]spiro[1H-2-benzofuran-3,4'-piperidine]?
1'-[2-(1-phenyl-6,7-dihydro-5H-indazol-4-ylidene)ethyl]spiro[1H-2-benzofuran-3,4'-piperidine] has a molecular weight of 411.55 g/mol, XLogP of 5.11, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1'-[2-(1-phenyl-6,7-dihydro-5H-indazol-4-ylidene)ethyl]spiro[1H-2-benzofuran-3,4'-piperidine] is sourced from PubChem (CID 67019498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).