2-(4-methoxyphenyl)-9H-pyrimido[4,5-b]indole

C17H13N3O — CID 171776356

IUPAC2-(4-methoxyphenyl)-9H-pyrimido[4,5-b]indole
SMILESCOc1ccc(-c2ncc3c(n2)[nH]c2ccccc23)cc1
InChIInChI=1S/C17H13N3O/c1-21-12-8-6-11(7-9-12)16-18-10-14-13-4-2-3-5-15(13)19-17(14)20-16/h2-10H,1H3,(H,18,19,20)
InChIKeyRCGYCMSCECGSLB-UHFFFAOYSA-N
MW275.31 g/mol
LogP3.79
Rot. Bonds2

About 2-(4-methoxyphenyl)-9H-pyrimido[4,5-b]indole

2-(4-methoxyphenyl)-9H-pyrimido[4,5-b]indole (PubChem CID 171776356) has the molecular formula C17H13N3O and a molecular weight of 275.31 g/mol. Its IUPAC name is 2-(4-methoxyphenyl)-9H-pyrimido[4,5-b]indole.

Molecular Properties

Compound Name2-(4-methoxyphenyl)-9H-pyrimido[4,5-b]indole
PubChem CID171776356
Molecular FormulaC17H13N3O
Molecular Weight275.31 g/mol
Exact Mass275.11
IUPAC Name2-(4-methoxyphenyl)-9H-pyrimido[4,5-b]indole
SMILESCOc1ccc(-c2ncc3c(n2)[nH]c2ccccc23)cc1
InChIInChI=1S/C17H13N3O/c1-21-12-8-6-11(7-9-12)16-18-10-14-13-4-2-3-5-15(13)19-17(14)20-16/h2-10H,1H3,(H,18,19,20)
InChIKeyRCGYCMSCECGSLB-UHFFFAOYSA-N
XLogP3.79
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.31
LogP ≤ 53.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(4-methoxyphenyl)-9H-pyrimido[4,5-b]indole?
The IUPAC name of 2-(4-methoxyphenyl)-9H-pyrimido[4,5-b]indole (CID 171776356) is 2-(4-methoxyphenyl)-9H-pyrimido[4,5-b]indole.
What is the SMILES notation for 2-(4-methoxyphenyl)-9H-pyrimido[4,5-b]indole?
The canonical SMILES for 2-(4-methoxyphenyl)-9H-pyrimido[4,5-b]indole is COc1ccc(-c2ncc3c(n2)[nH]c2ccccc23)cc1.
What is the InChIKey of 2-(4-methoxyphenyl)-9H-pyrimido[4,5-b]indole?
The InChIKey is RCGYCMSCECGSLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13N3O/c1-21-12-8-6-11(7-9-12)16-18-10-14-13-4-2-3-5-15(13)19-17(14)20-16/h2-10H,1H3,(H,18,19,20).
What are the key properties of 2-(4-methoxyphenyl)-9H-pyrimido[4,5-b]indole?
2-(4-methoxyphenyl)-9H-pyrimido[4,5-b]indole has a molecular weight of 275.31 g/mol, XLogP of 3.79, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methoxyphenyl)-9H-pyrimido[4,5-b]indole is sourced from PubChem (CID 171776356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).