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

C28H21ClN4O2 — CID 12993020

IUPAC1-(1,3-benzodioxol-5-yl)-2-[5-(4-chlorophenyl)pyrimidin-2-yl]-1,3,4,9-tetrahydropyrido[3,4-b]indole
SMILESClc1ccc(-c2cnc(N3CCc4c([nH]c5ccccc45)C3c3ccc4c(c3)OCO4)nc2)cc1
InChIInChI=1S/C28H21ClN4O2/c29-20-8-5-17(6-9-20)19-14-30-28(31-15-19)33-12-11-22-21-3-1-2-4-23(21)32-26(22)27(33)18-7-10-24-25(13-18)35-16-34-24/h1-10,13-15,27,32H,11-12,16H2
InChIKeyVPCHRIWMGQQHKZ-UHFFFAOYSA-N
MW480.96 g/mol
LogP6.16
Rot. Bonds3

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

1-(1,3-benzodioxol-5-yl)-2-[5-(4-chlorophenyl)pyrimidin-2-yl]-1,3,4,9-tetrahydropyrido[3,4-b]indole (PubChem CID 12993020) has the molecular formula C28H21ClN4O2 and a molecular weight of 480.96 g/mol. Its IUPAC name is 1-(1,3-benzodioxol-5-yl)-2-[5-(4-chlorophenyl)pyrimidin-2-yl]-1,3,4,9-tetrahydropyrido[3,4-b]indole.

Molecular Properties

Compound Name1-(1,3-benzodioxol-5-yl)-2-[5-(4-chlorophenyl)pyrimidin-2-yl]-1,3,4,9-tetrahydropyrido[3,4-b]indole
PubChem CID12993020
Molecular FormulaC28H21ClN4O2
Molecular Weight480.96 g/mol
Exact Mass480.14
IUPAC Name1-(1,3-benzodioxol-5-yl)-2-[5-(4-chlorophenyl)pyrimidin-2-yl]-1,3,4,9-tetrahydropyrido[3,4-b]indole
SMILESClc1ccc(-c2cnc(N3CCc4c([nH]c5ccccc45)C3c3ccc4c(c3)OCO4)nc2)cc1
InChIInChI=1S/C28H21ClN4O2/c29-20-8-5-17(6-9-20)19-14-30-28(31-15-19)33-12-11-22-21-3-1-2-4-23(21)32-26(22)27(33)18-7-10-24-25(13-18)35-16-34-24/h1-10,13-15,27,32H,11-12,16H2
InChIKeyVPCHRIWMGQQHKZ-UHFFFAOYSA-N
XLogP6.16
TPSA63.27 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500480.96
LogP ≤ 56.16
H-Bond Donors ≤ 51
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 1-(1,3-benzodioxol-5-yl)-2-[5-(4-chlorophenyl)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-chlorophenyl)pyrimidin-2-yl]-1,3,4,9-tetrahydropyrido[3,4-b]indole (CID 12993020) is 1-(1,3-benzodioxol-5-yl)-2-[5-(4-chlorophenyl)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-chlorophenyl)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-chlorophenyl)pyrimidin-2-yl]-1,3,4,9-tetrahydropyrido[3,4-b]indole is Clc1ccc(-c2cnc(N3CCc4c([nH]c5ccccc45)C3c3ccc4c(c3)OCO4)nc2)cc1.
What is the InChIKey of 1-(1,3-benzodioxol-5-yl)-2-[5-(4-chlorophenyl)pyrimidin-2-yl]-1,3,4,9-tetrahydropyrido[3,4-b]indole?
The InChIKey is VPCHRIWMGQQHKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H21ClN4O2/c29-20-8-5-17(6-9-20)19-14-30-28(31-15-19)33-12-11-22-21-3-1-2-4-23(21)32-26(22)27(33)18-7-10-24-25(13-18)35-16-34-24/h1-10,13-15,27,32H,11-12,16H2.
What are the key properties of 1-(1,3-benzodioxol-5-yl)-2-[5-(4-chlorophenyl)pyrimidin-2-yl]-1,3,4,9-tetrahydropyrido[3,4-b]indole?
1-(1,3-benzodioxol-5-yl)-2-[5-(4-chlorophenyl)pyrimidin-2-yl]-1,3,4,9-tetrahydropyrido[3,4-b]indole has a molecular weight of 480.96 g/mol, XLogP of 6.16, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,3-benzodioxol-5-yl)-2-[5-(4-chlorophenyl)pyrimidin-2-yl]-1,3,4,9-tetrahydropyrido[3,4-b]indole is sourced from PubChem (CID 12993020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).