3-[2-[4-(2-methoxyphenyl)piperazin-1-yl]ethyl]-1,4a,5,9b-tetrahydropyrimido[5,4-b]indole-2,4-dione

C23H27N5O3 — CID 44586445

IUPAC3-[2-[4-(2-methoxyphenyl)piperazin-1-yl]ethyl]-1,4a,5,9b-tetrahydropyrimido[5,4-b]indole-2,4-dione
SMILESCOc1ccccc1N1CCN(CCN2C(=O)NC3c4ccccc4NC3C2=O)CC1
InChIInChI=1S/C23H27N5O3/c1-31-19-9-5-4-8-18(19)27-13-10-26(11-14-27)12-15-28-22(29)21-20(25-23(28)30)16-6-2-3-7-17(16)24-21/h2-9,20-21,24H,10-15H2,1H3,(H,25,30)
InChIKeyQASSROSJAWMOHF-UHFFFAOYSA-N
MW421.50 g/mol
LogP1.90
Rot. Bonds5

About 3-[2-[4-(2-methoxyphenyl)piperazin-1-yl]ethyl]-1,4a,5,9b-tetrahydropyrimido[5,4-b]indole-2,4-dione

3-[2-[4-(2-methoxyphenyl)piperazin-1-yl]ethyl]-1,4a,5,9b-tetrahydropyrimido[5,4-b]indole-2,4-dione (PubChem CID 44586445) has the molecular formula C23H27N5O3 and a molecular weight of 421.50 g/mol. Its IUPAC name is 3-[2-[4-(2-methoxyphenyl)piperazin-1-yl]ethyl]-1,4a,5,9b-tetrahydropyrimido[5,4-b]indole-2,4-dione.

Molecular Properties

Compound Name3-[2-[4-(2-methoxyphenyl)piperazin-1-yl]ethyl]-1,4a,5,9b-tetrahydropyrimido[5,4-b]indole-2,4-dione
PubChem CID44586445
Molecular FormulaC23H27N5O3
Molecular Weight421.50 g/mol
Exact Mass421.21
IUPAC Name3-[2-[4-(2-methoxyphenyl)piperazin-1-yl]ethyl]-1,4a,5,9b-tetrahydropyrimido[5,4-b]indole-2,4-dione
SMILESCOc1ccccc1N1CCN(CCN2C(=O)NC3c4ccccc4NC3C2=O)CC1
InChIInChI=1S/C23H27N5O3/c1-31-19-9-5-4-8-18(19)27-13-10-26(11-14-27)12-15-28-22(29)21-20(25-23(28)30)16-6-2-3-7-17(16)24-21/h2-9,20-21,24H,10-15H2,1H3,(H,25,30)
InChIKeyQASSROSJAWMOHF-UHFFFAOYSA-N
XLogP1.90
TPSA77.15 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.50
LogP ≤ 51.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[2-[4-(2-methoxyphenyl)piperazin-1-yl]ethyl]-1,4a,5,9b-tetrahydropyrimido[5,4-b]indole-2,4-dione?
The IUPAC name of 3-[2-[4-(2-methoxyphenyl)piperazin-1-yl]ethyl]-1,4a,5,9b-tetrahydropyrimido[5,4-b]indole-2,4-dione (CID 44586445) is 3-[2-[4-(2-methoxyphenyl)piperazin-1-yl]ethyl]-1,4a,5,9b-tetrahydropyrimido[5,4-b]indole-2,4-dione.
What is the SMILES notation for 3-[2-[4-(2-methoxyphenyl)piperazin-1-yl]ethyl]-1,4a,5,9b-tetrahydropyrimido[5,4-b]indole-2,4-dione?
The canonical SMILES for 3-[2-[4-(2-methoxyphenyl)piperazin-1-yl]ethyl]-1,4a,5,9b-tetrahydropyrimido[5,4-b]indole-2,4-dione is COc1ccccc1N1CCN(CCN2C(=O)NC3c4ccccc4NC3C2=O)CC1.
What is the InChIKey of 3-[2-[4-(2-methoxyphenyl)piperazin-1-yl]ethyl]-1,4a,5,9b-tetrahydropyrimido[5,4-b]indole-2,4-dione?
The InChIKey is QASSROSJAWMOHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N5O3/c1-31-19-9-5-4-8-18(19)27-13-10-26(11-14-27)12-15-28-22(29)21-20(25-23(28)30)16-6-2-3-7-17(16)24-21/h2-9,20-21,24H,10-15H2,1H3,(H,25,30).
What are the key properties of 3-[2-[4-(2-methoxyphenyl)piperazin-1-yl]ethyl]-1,4a,5,9b-tetrahydropyrimido[5,4-b]indole-2,4-dione?
3-[2-[4-(2-methoxyphenyl)piperazin-1-yl]ethyl]-1,4a,5,9b-tetrahydropyrimido[5,4-b]indole-2,4-dione has a molecular weight of 421.50 g/mol, XLogP of 1.90, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[4-(2-methoxyphenyl)piperazin-1-yl]ethyl]-1,4a,5,9b-tetrahydropyrimido[5,4-b]indole-2,4-dione is sourced from PubChem (CID 44586445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).