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

C25H29N5O3 — CID 3416533

IUPAC3-[2-[4-(2-methoxyphenyl)piperazin-1-yl]ethyl]-1,5-dimethylpyrimido[5,4-b]indole-2,4-dione
SMILESCOc1ccccc1N1CCN(CCn2c(=O)c3c(c4ccccc4n3C)n(C)c2=O)CC1
InChIInChI=1S/C25H29N5O3/c1-26-19-9-5-4-8-18(19)22-23(26)24(31)30(25(32)27(22)2)17-14-28-12-15-29(16-13-28)20-10-6-7-11-21(20)33-3/h4-11H,12-17H2,1-3H3
InChIKeyPORQJIBOYVIPCB-UHFFFAOYSA-N
MW447.54 g/mol
LogP2.02
Rot. Bonds5

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

3-[2-[4-(2-methoxyphenyl)piperazin-1-yl]ethyl]-1,5-dimethylpyrimido[5,4-b]indole-2,4-dione (PubChem CID 3416533) has the molecular formula C25H29N5O3 and a molecular weight of 447.54 g/mol. Its IUPAC name is 3-[2-[4-(2-methoxyphenyl)piperazin-1-yl]ethyl]-1,5-dimethylpyrimido[5,4-b]indole-2,4-dione.

Molecular Properties

Compound Name3-[2-[4-(2-methoxyphenyl)piperazin-1-yl]ethyl]-1,5-dimethylpyrimido[5,4-b]indole-2,4-dione
PubChem CID3416533
Molecular FormulaC25H29N5O3
Molecular Weight447.54 g/mol
Exact Mass447.23
IUPAC Name3-[2-[4-(2-methoxyphenyl)piperazin-1-yl]ethyl]-1,5-dimethylpyrimido[5,4-b]indole-2,4-dione
SMILESCOc1ccccc1N1CCN(CCn2c(=O)c3c(c4ccccc4n3C)n(C)c2=O)CC1
InChIInChI=1S/C25H29N5O3/c1-26-19-9-5-4-8-18(19)22-23(26)24(31)30(25(32)27(22)2)17-14-28-12-15-29(16-13-28)20-10-6-7-11-21(20)33-3/h4-11H,12-17H2,1-3H3
InChIKeyPORQJIBOYVIPCB-UHFFFAOYSA-N
XLogP2.02
TPSA64.64 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.54
LogP ≤ 52.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 3-[2-[4-(2-methoxyphenyl)piperazin-1-yl]ethyl]-1,5-dimethylpyrimido[5,4-b]indole-2,4-dione?
The IUPAC name of 3-[2-[4-(2-methoxyphenyl)piperazin-1-yl]ethyl]-1,5-dimethylpyrimido[5,4-b]indole-2,4-dione (CID 3416533) is 3-[2-[4-(2-methoxyphenyl)piperazin-1-yl]ethyl]-1,5-dimethylpyrimido[5,4-b]indole-2,4-dione.
What is the SMILES notation for 3-[2-[4-(2-methoxyphenyl)piperazin-1-yl]ethyl]-1,5-dimethylpyrimido[5,4-b]indole-2,4-dione?
The canonical SMILES for 3-[2-[4-(2-methoxyphenyl)piperazin-1-yl]ethyl]-1,5-dimethylpyrimido[5,4-b]indole-2,4-dione is COc1ccccc1N1CCN(CCn2c(=O)c3c(c4ccccc4n3C)n(C)c2=O)CC1.
What is the InChIKey of 3-[2-[4-(2-methoxyphenyl)piperazin-1-yl]ethyl]-1,5-dimethylpyrimido[5,4-b]indole-2,4-dione?
The InChIKey is PORQJIBOYVIPCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29N5O3/c1-26-19-9-5-4-8-18(19)22-23(26)24(31)30(25(32)27(22)2)17-14-28-12-15-29(16-13-28)20-10-6-7-11-21(20)33-3/h4-11H,12-17H2,1-3H3.
What are the key properties of 3-[2-[4-(2-methoxyphenyl)piperazin-1-yl]ethyl]-1,5-dimethylpyrimido[5,4-b]indole-2,4-dione?
3-[2-[4-(2-methoxyphenyl)piperazin-1-yl]ethyl]-1,5-dimethylpyrimido[5,4-b]indole-2,4-dione has a molecular weight of 447.54 g/mol, XLogP of 2.02, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[4-(2-methoxyphenyl)piperazin-1-yl]ethyl]-1,5-dimethylpyrimido[5,4-b]indole-2,4-dione is sourced from PubChem (CID 3416533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).