4-[2-[1-(2,3-dihydro-1-benzofuran-5-yl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]pyrimidin-5-yl]phenol

C29H24N4O2 — CID 10863491

IUPAC4-[2-[1-(2,3-dihydro-1-benzofuran-5-yl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]pyrimidin-5-yl]phenol
SMILESOc1ccc(-c2cnc(N3CCc4c([nH]c5ccccc45)C3c3ccc4c(c3)CCO4)nc2)cc1
InChIInChI=1S/C29H24N4O2/c34-22-8-5-18(6-9-22)21-16-30-29(31-17-21)33-13-11-24-23-3-1-2-4-25(23)32-27(24)28(33)20-7-10-26-19(15-20)12-14-35-26/h1-10,15-17,28,32,34H,11-14H2
InChIKeyKVCVUHRIAPECRG-UHFFFAOYSA-N
MW460.54 g/mol
LogP5.42
Rot. Bonds3

About 4-[2-[1-(2,3-dihydro-1-benzofuran-5-yl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]pyrimidin-5-yl]phenol

4-[2-[1-(2,3-dihydro-1-benzofuran-5-yl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]pyrimidin-5-yl]phenol (PubChem CID 10863491) has the molecular formula C29H24N4O2 and a molecular weight of 460.54 g/mol. Its IUPAC name is 4-[2-[1-(2,3-dihydro-1-benzofuran-5-yl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]pyrimidin-5-yl]phenol.

Molecular Properties

Compound Name4-[2-[1-(2,3-dihydro-1-benzofuran-5-yl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]pyrimidin-5-yl]phenol
PubChem CID10863491
Molecular FormulaC29H24N4O2
Molecular Weight460.54 g/mol
Exact Mass460.19
IUPAC Name4-[2-[1-(2,3-dihydro-1-benzofuran-5-yl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]pyrimidin-5-yl]phenol
SMILESOc1ccc(-c2cnc(N3CCc4c([nH]c5ccccc45)C3c3ccc4c(c3)CCO4)nc2)cc1
InChIInChI=1S/C29H24N4O2/c34-22-8-5-18(6-9-22)21-16-30-29(31-17-21)33-13-11-24-23-3-1-2-4-25(23)32-27(24)28(33)20-7-10-26-19(15-20)12-14-35-26/h1-10,15-17,28,32,34H,11-14H2
InChIKeyKVCVUHRIAPECRG-UHFFFAOYSA-N
XLogP5.42
TPSA74.27 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.54
LogP ≤ 55.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[2-[1-(2,3-dihydro-1-benzofuran-5-yl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]pyrimidin-5-yl]phenol?
The IUPAC name of 4-[2-[1-(2,3-dihydro-1-benzofuran-5-yl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]pyrimidin-5-yl]phenol (CID 10863491) is 4-[2-[1-(2,3-dihydro-1-benzofuran-5-yl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]pyrimidin-5-yl]phenol.
What is the SMILES notation for 4-[2-[1-(2,3-dihydro-1-benzofuran-5-yl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]pyrimidin-5-yl]phenol?
The canonical SMILES for 4-[2-[1-(2,3-dihydro-1-benzofuran-5-yl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]pyrimidin-5-yl]phenol is Oc1ccc(-c2cnc(N3CCc4c([nH]c5ccccc45)C3c3ccc4c(c3)CCO4)nc2)cc1.
What is the InChIKey of 4-[2-[1-(2,3-dihydro-1-benzofuran-5-yl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]pyrimidin-5-yl]phenol?
The InChIKey is KVCVUHRIAPECRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H24N4O2/c34-22-8-5-18(6-9-22)21-16-30-29(31-17-21)33-13-11-24-23-3-1-2-4-25(23)32-27(24)28(33)20-7-10-26-19(15-20)12-14-35-26/h1-10,15-17,28,32,34H,11-14H2.
What are the key properties of 4-[2-[1-(2,3-dihydro-1-benzofuran-5-yl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]pyrimidin-5-yl]phenol?
4-[2-[1-(2,3-dihydro-1-benzofuran-5-yl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]pyrimidin-5-yl]phenol has a molecular weight of 460.54 g/mol, XLogP of 5.42, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[1-(2,3-dihydro-1-benzofuran-5-yl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]pyrimidin-5-yl]phenol is sourced from PubChem (CID 10863491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).