3-[2-(1H-indol-3-yl)ethyl]-8-methoxy-5,9b-dihydro-4aH-pyrimido[5,4-b]indol-4-one

C21H20N4O2 — CID 44572272

IUPAC3-[2-(1H-indol-3-yl)ethyl]-8-methoxy-5,9b-dihydro-4aH-pyrimido[5,4-b]indol-4-one
SMILESCOc1ccc2c(c1)C1N=CN(CCc3c[nH]c4ccccc34)C(=O)C1N2
InChIInChI=1S/C21H20N4O2/c1-27-14-6-7-18-16(10-14)19-20(24-18)21(26)25(12-23-19)9-8-13-11-22-17-5-3-2-4-15(13)17/h2-7,10-12,19-20,22,24H,8-9H2,1H3
InChIKeyUUIVAQJNXWVEDE-UHFFFAOYSA-N
MW360.42 g/mol
LogP3.12
Rot. Bonds4

About 3-[2-(1H-indol-3-yl)ethyl]-8-methoxy-5,9b-dihydro-4aH-pyrimido[5,4-b]indol-4-one

3-[2-(1H-indol-3-yl)ethyl]-8-methoxy-5,9b-dihydro-4aH-pyrimido[5,4-b]indol-4-one (PubChem CID 44572272) has the molecular formula C21H20N4O2 and a molecular weight of 360.42 g/mol. Its IUPAC name is 3-[2-(1H-indol-3-yl)ethyl]-8-methoxy-5,9b-dihydro-4aH-pyrimido[5,4-b]indol-4-one.

Molecular Properties

Compound Name3-[2-(1H-indol-3-yl)ethyl]-8-methoxy-5,9b-dihydro-4aH-pyrimido[5,4-b]indol-4-one
PubChem CID44572272
Molecular FormulaC21H20N4O2
Molecular Weight360.42 g/mol
Exact Mass360.16
IUPAC Name3-[2-(1H-indol-3-yl)ethyl]-8-methoxy-5,9b-dihydro-4aH-pyrimido[5,4-b]indol-4-one
SMILESCOc1ccc2c(c1)C1N=CN(CCc3c[nH]c4ccccc34)C(=O)C1N2
InChIInChI=1S/C21H20N4O2/c1-27-14-6-7-18-16(10-14)19-20(24-18)21(26)25(12-23-19)9-8-13-11-22-17-5-3-2-4-15(13)17/h2-7,10-12,19-20,22,24H,8-9H2,1H3
InChIKeyUUIVAQJNXWVEDE-UHFFFAOYSA-N
XLogP3.12
TPSA69.72 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.42
LogP ≤ 53.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[2-(1H-indol-3-yl)ethyl]-8-methoxy-5,9b-dihydro-4aH-pyrimido[5,4-b]indol-4-one?
The IUPAC name of 3-[2-(1H-indol-3-yl)ethyl]-8-methoxy-5,9b-dihydro-4aH-pyrimido[5,4-b]indol-4-one (CID 44572272) is 3-[2-(1H-indol-3-yl)ethyl]-8-methoxy-5,9b-dihydro-4aH-pyrimido[5,4-b]indol-4-one.
What is the SMILES notation for 3-[2-(1H-indol-3-yl)ethyl]-8-methoxy-5,9b-dihydro-4aH-pyrimido[5,4-b]indol-4-one?
The canonical SMILES for 3-[2-(1H-indol-3-yl)ethyl]-8-methoxy-5,9b-dihydro-4aH-pyrimido[5,4-b]indol-4-one is COc1ccc2c(c1)C1N=CN(CCc3c[nH]c4ccccc34)C(=O)C1N2.
What is the InChIKey of 3-[2-(1H-indol-3-yl)ethyl]-8-methoxy-5,9b-dihydro-4aH-pyrimido[5,4-b]indol-4-one?
The InChIKey is UUIVAQJNXWVEDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N4O2/c1-27-14-6-7-18-16(10-14)19-20(24-18)21(26)25(12-23-19)9-8-13-11-22-17-5-3-2-4-15(13)17/h2-7,10-12,19-20,22,24H,8-9H2,1H3.
What are the key properties of 3-[2-(1H-indol-3-yl)ethyl]-8-methoxy-5,9b-dihydro-4aH-pyrimido[5,4-b]indol-4-one?
3-[2-(1H-indol-3-yl)ethyl]-8-methoxy-5,9b-dihydro-4aH-pyrimido[5,4-b]indol-4-one has a molecular weight of 360.42 g/mol, XLogP of 3.12, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(1H-indol-3-yl)ethyl]-8-methoxy-5,9b-dihydro-4aH-pyrimido[5,4-b]indol-4-one is sourced from PubChem (CID 44572272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).