1-(1,3-benzodioxol-5-yl)-2-[5-(4-methoxyphenyl)pyrimidin-2-yl]-1,3,4,9-tetrahydropyrido[3,4-b]indole

C29H24N4O3 — CID 11123617

IUPAC1-(1,3-benzodioxol-5-yl)-2-[5-(4-methoxyphenyl)pyrimidin-2-yl]-1,3,4,9-tetrahydropyrido[3,4-b]indole
SMILESCOc1ccc(-c2cnc(N3CCc4c([nH]c5ccccc45)C3c3ccc4c(c3)OCO4)nc2)cc1
InChIInChI=1S/C29H24N4O3/c1-34-21-9-6-18(7-10-21)20-15-30-29(31-16-20)33-13-12-23-22-4-2-3-5-24(22)32-27(23)28(33)19-8-11-25-26(14-19)36-17-35-25/h2-11,14-16,28,32H,12-13,17H2,1H3
InChIKeyKVVNILHEEWTMAQ-UHFFFAOYSA-N
MW476.54 g/mol
LogP5.51
Rot. Bonds4

About 1-(1,3-benzodioxol-5-yl)-2-[5-(4-methoxyphenyl)pyrimidin-2-yl]-1,3,4,9-tetrahydropyrido[3,4-b]indole

1-(1,3-benzodioxol-5-yl)-2-[5-(4-methoxyphenyl)pyrimidin-2-yl]-1,3,4,9-tetrahydropyrido[3,4-b]indole (PubChem CID 11123617) has the molecular formula C29H24N4O3 and a molecular weight of 476.54 g/mol. Its IUPAC name is 1-(1,3-benzodioxol-5-yl)-2-[5-(4-methoxyphenyl)pyrimidin-2-yl]-1,3,4,9-tetrahydropyrido[3,4-b]indole.

Molecular Properties

Compound Name1-(1,3-benzodioxol-5-yl)-2-[5-(4-methoxyphenyl)pyrimidin-2-yl]-1,3,4,9-tetrahydropyrido[3,4-b]indole
PubChem CID11123617
Molecular FormulaC29H24N4O3
Molecular Weight476.54 g/mol
Exact Mass476.18
IUPAC Name1-(1,3-benzodioxol-5-yl)-2-[5-(4-methoxyphenyl)pyrimidin-2-yl]-1,3,4,9-tetrahydropyrido[3,4-b]indole
SMILESCOc1ccc(-c2cnc(N3CCc4c([nH]c5ccccc45)C3c3ccc4c(c3)OCO4)nc2)cc1
InChIInChI=1S/C29H24N4O3/c1-34-21-9-6-18(7-10-21)20-15-30-29(31-16-20)33-13-12-23-22-4-2-3-5-24(22)32-27(23)28(33)19-8-11-25-26(14-19)36-17-35-25/h2-11,14-16,28,32H,12-13,17H2,1H3
InChIKeyKVVNILHEEWTMAQ-UHFFFAOYSA-N
XLogP5.51
TPSA72.50 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500476.54
LogP ≤ 55.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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 1-(1,3-benzodioxol-5-yl)-2-[5-(4-methoxyphenyl)pyrimidin-2-yl]-1,3,4,9-tetrahydropyrido[3,4-b]indole?
The IUPAC name of 1-(1,3-benzodioxol-5-yl)-2-[5-(4-methoxyphenyl)pyrimidin-2-yl]-1,3,4,9-tetrahydropyrido[3,4-b]indole (CID 11123617) is 1-(1,3-benzodioxol-5-yl)-2-[5-(4-methoxyphenyl)pyrimidin-2-yl]-1,3,4,9-tetrahydropyrido[3,4-b]indole.
What is the SMILES notation for 1-(1,3-benzodioxol-5-yl)-2-[5-(4-methoxyphenyl)pyrimidin-2-yl]-1,3,4,9-tetrahydropyrido[3,4-b]indole?
The canonical SMILES for 1-(1,3-benzodioxol-5-yl)-2-[5-(4-methoxyphenyl)pyrimidin-2-yl]-1,3,4,9-tetrahydropyrido[3,4-b]indole is COc1ccc(-c2cnc(N3CCc4c([nH]c5ccccc45)C3c3ccc4c(c3)OCO4)nc2)cc1.
What is the InChIKey of 1-(1,3-benzodioxol-5-yl)-2-[5-(4-methoxyphenyl)pyrimidin-2-yl]-1,3,4,9-tetrahydropyrido[3,4-b]indole?
The InChIKey is KVVNILHEEWTMAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H24N4O3/c1-34-21-9-6-18(7-10-21)20-15-30-29(31-16-20)33-13-12-23-22-4-2-3-5-24(22)32-27(23)28(33)19-8-11-25-26(14-19)36-17-35-25/h2-11,14-16,28,32H,12-13,17H2,1H3.
What are the key properties of 1-(1,3-benzodioxol-5-yl)-2-[5-(4-methoxyphenyl)pyrimidin-2-yl]-1,3,4,9-tetrahydropyrido[3,4-b]indole?
1-(1,3-benzodioxol-5-yl)-2-[5-(4-methoxyphenyl)pyrimidin-2-yl]-1,3,4,9-tetrahydropyrido[3,4-b]indole has a molecular weight of 476.54 g/mol, XLogP of 5.51, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,3-benzodioxol-5-yl)-2-[5-(4-methoxyphenyl)pyrimidin-2-yl]-1,3,4,9-tetrahydropyrido[3,4-b]indole is sourced from PubChem (CID 11123617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).