2-(4,6-dichloropyrimidin-2-yl)-1-(4-phenylmethoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole

C28H22Cl2N4O — CID 46855150

IUPAC2-(4,6-dichloropyrimidin-2-yl)-1-(4-phenylmethoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole
SMILESClc1cc(Cl)nc(N2CCc3c([nH]c4ccccc34)C2c2ccc(OCc3ccccc3)cc2)n1
InChIInChI=1S/C28H22Cl2N4O/c29-24-16-25(30)33-28(32-24)34-15-14-22-21-8-4-5-9-23(21)31-26(22)27(34)19-10-12-20(13-11-19)35-17-18-6-2-1-3-7-18/h1-13,16,27,31H,14-15,17H2
InChIKeyRRAPWYWCGOEFNM-UHFFFAOYSA-N
MW501.42 g/mol
LogP7.00
Rot. Bonds5

About 2-(4,6-dichloropyrimidin-2-yl)-1-(4-phenylmethoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole

2-(4,6-dichloropyrimidin-2-yl)-1-(4-phenylmethoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole (PubChem CID 46855150) has the molecular formula C28H22Cl2N4O and a molecular weight of 501.42 g/mol. Its IUPAC name is 2-(4,6-dichloropyrimidin-2-yl)-1-(4-phenylmethoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole.

Molecular Properties

Compound Name2-(4,6-dichloropyrimidin-2-yl)-1-(4-phenylmethoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole
PubChem CID46855150
Molecular FormulaC28H22Cl2N4O
Molecular Weight501.42 g/mol
Exact Mass500.12
IUPAC Name2-(4,6-dichloropyrimidin-2-yl)-1-(4-phenylmethoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole
SMILESClc1cc(Cl)nc(N2CCc3c([nH]c4ccccc34)C2c2ccc(OCc3ccccc3)cc2)n1
InChIInChI=1S/C28H22Cl2N4O/c29-24-16-25(30)33-28(32-24)34-15-14-22-21-8-4-5-9-23(21)31-26(22)27(34)19-10-12-20(13-11-19)35-17-18-6-2-1-3-7-18/h1-13,16,27,31H,14-15,17H2
InChIKeyRRAPWYWCGOEFNM-UHFFFAOYSA-N
XLogP7.00
TPSA54.04 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500501.42
LogP ≤ 57.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 2-(4,6-dichloropyrimidin-2-yl)-1-(4-phenylmethoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole?
The IUPAC name of 2-(4,6-dichloropyrimidin-2-yl)-1-(4-phenylmethoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole (CID 46855150) is 2-(4,6-dichloropyrimidin-2-yl)-1-(4-phenylmethoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole.
What is the SMILES notation for 2-(4,6-dichloropyrimidin-2-yl)-1-(4-phenylmethoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole?
The canonical SMILES for 2-(4,6-dichloropyrimidin-2-yl)-1-(4-phenylmethoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole is Clc1cc(Cl)nc(N2CCc3c([nH]c4ccccc34)C2c2ccc(OCc3ccccc3)cc2)n1.
What is the InChIKey of 2-(4,6-dichloropyrimidin-2-yl)-1-(4-phenylmethoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole?
The InChIKey is RRAPWYWCGOEFNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H22Cl2N4O/c29-24-16-25(30)33-28(32-24)34-15-14-22-21-8-4-5-9-23(21)31-26(22)27(34)19-10-12-20(13-11-19)35-17-18-6-2-1-3-7-18/h1-13,16,27,31H,14-15,17H2.
What are the key properties of 2-(4,6-dichloropyrimidin-2-yl)-1-(4-phenylmethoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole?
2-(4,6-dichloropyrimidin-2-yl)-1-(4-phenylmethoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole has a molecular weight of 501.42 g/mol, XLogP of 7.00, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4,6-dichloropyrimidin-2-yl)-1-(4-phenylmethoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole is sourced from PubChem (CID 46855150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).