1'-[4-(1-pyridin-3-ylindol-3-yl)butyl]spiro[1,3-dihydroisochromene-4,4'-piperidine]

C30H33N3O — CID 19354242

IUPAC1'-[4-(1-pyridin-3-ylindol-3-yl)butyl]spiro[1,3-dihydroisochromene-4,4'-piperidine]
SMILESc1cncc(-n2cc(CCCCN3CCC4(CC3)COCc3ccccc34)c3ccccc32)c1
InChIInChI=1S/C30H33N3O/c1-3-12-28-25(9-1)22-34-23-30(28)14-18-32(19-15-30)17-6-5-8-24-21-33(26-10-7-16-31-20-26)29-13-4-2-11-27(24)29/h1-4,7,9-13,16,20-21H,5-6,8,14-15,17-19,22-23H2
InChIKeyRWPGRHJDLYAJFX-UHFFFAOYSA-N
MW451.61 g/mol
LogP5.91
Rot. Bonds6

About 1'-[4-(1-pyridin-3-ylindol-3-yl)butyl]spiro[1,3-dihydroisochromene-4,4'-piperidine]

1'-[4-(1-pyridin-3-ylindol-3-yl)butyl]spiro[1,3-dihydroisochromene-4,4'-piperidine] (PubChem CID 19354242) has the molecular formula C30H33N3O and a molecular weight of 451.61 g/mol. Its IUPAC name is 1'-[4-(1-pyridin-3-ylindol-3-yl)butyl]spiro[1,3-dihydroisochromene-4,4'-piperidine].

Molecular Properties

Compound Name1'-[4-(1-pyridin-3-ylindol-3-yl)butyl]spiro[1,3-dihydroisochromene-4,4'-piperidine]
PubChem CID19354242
Molecular FormulaC30H33N3O
Molecular Weight451.61 g/mol
Exact Mass451.26
IUPAC Name1'-[4-(1-pyridin-3-ylindol-3-yl)butyl]spiro[1,3-dihydroisochromene-4,4'-piperidine]
SMILESc1cncc(-n2cc(CCCCN3CCC4(CC3)COCc3ccccc34)c3ccccc32)c1
InChIInChI=1S/C30H33N3O/c1-3-12-28-25(9-1)22-34-23-30(28)14-18-32(19-15-30)17-6-5-8-24-21-33(26-10-7-16-31-20-26)29-13-4-2-11-27(24)29/h1-4,7,9-13,16,20-21H,5-6,8,14-15,17-19,22-23H2
InChIKeyRWPGRHJDLYAJFX-UHFFFAOYSA-N
XLogP5.91
TPSA30.29 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500451.61
LogP ≤ 55.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1'-[4-(1-pyridin-3-ylindol-3-yl)butyl]spiro[1,3-dihydroisochromene-4,4'-piperidine]?
The IUPAC name of 1'-[4-(1-pyridin-3-ylindol-3-yl)butyl]spiro[1,3-dihydroisochromene-4,4'-piperidine] (CID 19354242) is 1'-[4-(1-pyridin-3-ylindol-3-yl)butyl]spiro[1,3-dihydroisochromene-4,4'-piperidine].
What is the SMILES notation for 1'-[4-(1-pyridin-3-ylindol-3-yl)butyl]spiro[1,3-dihydroisochromene-4,4'-piperidine]?
The canonical SMILES for 1'-[4-(1-pyridin-3-ylindol-3-yl)butyl]spiro[1,3-dihydroisochromene-4,4'-piperidine] is c1cncc(-n2cc(CCCCN3CCC4(CC3)COCc3ccccc34)c3ccccc32)c1.
What is the InChIKey of 1'-[4-(1-pyridin-3-ylindol-3-yl)butyl]spiro[1,3-dihydroisochromene-4,4'-piperidine]?
The InChIKey is RWPGRHJDLYAJFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H33N3O/c1-3-12-28-25(9-1)22-34-23-30(28)14-18-32(19-15-30)17-6-5-8-24-21-33(26-10-7-16-31-20-26)29-13-4-2-11-27(24)29/h1-4,7,9-13,16,20-21H,5-6,8,14-15,17-19,22-23H2.
What are the key properties of 1'-[4-(1-pyridin-3-ylindol-3-yl)butyl]spiro[1,3-dihydroisochromene-4,4'-piperidine]?
1'-[4-(1-pyridin-3-ylindol-3-yl)butyl]spiro[1,3-dihydroisochromene-4,4'-piperidine] has a molecular weight of 451.61 g/mol, XLogP of 5.91, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1'-[4-(1-pyridin-3-ylindol-3-yl)butyl]spiro[1,3-dihydroisochromene-4,4'-piperidine] is sourced from PubChem (CID 19354242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).