7,8-dimethoxy-4-pyrrolidin-1-yl-5H-pyrimido[5,4-b]indole

C16H18N4O2 — CID 942038

IUPAC7,8-dimethoxy-4-pyrrolidin-1-yl-5H-pyrimido[5,4-b]indole
SMILESCOc1cc2[nH]c3c(N4CCCC4)ncnc3c2cc1OC
InChIInChI=1S/C16H18N4O2/c1-21-12-7-10-11(8-13(12)22-2)19-15-14(10)17-9-18-16(15)20-5-3-4-6-20/h7-9,19H,3-6H2,1-2H3
InChIKeyLCVOHWPPJDCAKV-UHFFFAOYSA-N
MW298.35 g/mol
LogP2.73
Rot. Bonds3

About 7,8-dimethoxy-4-pyrrolidin-1-yl-5H-pyrimido[5,4-b]indole

7,8-dimethoxy-4-pyrrolidin-1-yl-5H-pyrimido[5,4-b]indole (PubChem CID 942038) has the molecular formula C16H18N4O2 and a molecular weight of 298.35 g/mol. Its IUPAC name is 7,8-dimethoxy-4-pyrrolidin-1-yl-5H-pyrimido[5,4-b]indole.

Molecular Properties

Compound Name7,8-dimethoxy-4-pyrrolidin-1-yl-5H-pyrimido[5,4-b]indole
PubChem CID942038
Molecular FormulaC16H18N4O2
Molecular Weight298.35 g/mol
Exact Mass298.14
IUPAC Name7,8-dimethoxy-4-pyrrolidin-1-yl-5H-pyrimido[5,4-b]indole
SMILESCOc1cc2[nH]c3c(N4CCCC4)ncnc3c2cc1OC
InChIInChI=1S/C16H18N4O2/c1-21-12-7-10-11(8-13(12)22-2)19-15-14(10)17-9-18-16(15)20-5-3-4-6-20/h7-9,19H,3-6H2,1-2H3
InChIKeyLCVOHWPPJDCAKV-UHFFFAOYSA-N
XLogP2.73
TPSA63.27 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.35
LogP ≤ 52.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 7,8-dimethoxy-4-pyrrolidin-1-yl-5H-pyrimido[5,4-b]indole?
The IUPAC name of 7,8-dimethoxy-4-pyrrolidin-1-yl-5H-pyrimido[5,4-b]indole (CID 942038) is 7,8-dimethoxy-4-pyrrolidin-1-yl-5H-pyrimido[5,4-b]indole.
What is the SMILES notation for 7,8-dimethoxy-4-pyrrolidin-1-yl-5H-pyrimido[5,4-b]indole?
The canonical SMILES for 7,8-dimethoxy-4-pyrrolidin-1-yl-5H-pyrimido[5,4-b]indole is COc1cc2[nH]c3c(N4CCCC4)ncnc3c2cc1OC.
What is the InChIKey of 7,8-dimethoxy-4-pyrrolidin-1-yl-5H-pyrimido[5,4-b]indole?
The InChIKey is LCVOHWPPJDCAKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N4O2/c1-21-12-7-10-11(8-13(12)22-2)19-15-14(10)17-9-18-16(15)20-5-3-4-6-20/h7-9,19H,3-6H2,1-2H3.
What are the key properties of 7,8-dimethoxy-4-pyrrolidin-1-yl-5H-pyrimido[5,4-b]indole?
7,8-dimethoxy-4-pyrrolidin-1-yl-5H-pyrimido[5,4-b]indole has a molecular weight of 298.35 g/mol, XLogP of 2.73, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7,8-dimethoxy-4-pyrrolidin-1-yl-5H-pyrimido[5,4-b]indole is sourced from PubChem (CID 942038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).