7-methoxy-4-[4-[(E)-3-phenylprop-2-enyl]piperazin-4-ium-1-yl]-5H-pyrimido[5,4-b]indole

C24H26N5O+ — CID 2015860

IUPAC7-methoxy-4-[4-[(E)-3-phenylprop-2-enyl]piperazin-4-ium-1-yl]-5H-pyrimido[5,4-b]indole
SMILESCOc1ccc2c(c1)[nH]c1c(N3CC[NH+](C/C=C/c4ccccc4)CC3)ncnc12
InChIInChI=1S/C24H25N5O/c1-30-19-9-10-20-21(16-19)27-23-22(20)25-17-26-24(23)29-14-12-28(13-15-29)11-5-8-18-6-3-2-4-7-18/h2-10,16-17,27H,11-15H2,1H3/p+1/b8-5+
InChIKeyZMJHVFZSVJFWGP-VMPITWQZSA-O
MW400.51 g/mol
LogP2.54
Rot. Bonds5

About 7-methoxy-4-[4-[(E)-3-phenylprop-2-enyl]piperazin-4-ium-1-yl]-5H-pyrimido[5,4-b]indole

7-methoxy-4-[4-[(E)-3-phenylprop-2-enyl]piperazin-4-ium-1-yl]-5H-pyrimido[5,4-b]indole (PubChem CID 2015860) has the molecular formula C24H26N5O+ and a molecular weight of 400.51 g/mol. Its IUPAC name is 7-methoxy-4-[4-[(E)-3-phenylprop-2-enyl]piperazin-4-ium-1-yl]-5H-pyrimido[5,4-b]indole.

Molecular Properties

Compound Name7-methoxy-4-[4-[(E)-3-phenylprop-2-enyl]piperazin-4-ium-1-yl]-5H-pyrimido[5,4-b]indole
PubChem CID2015860
Molecular FormulaC24H26N5O+
Molecular Weight400.51 g/mol
Exact Mass400.21
IUPAC Name7-methoxy-4-[4-[(E)-3-phenylprop-2-enyl]piperazin-4-ium-1-yl]-5H-pyrimido[5,4-b]indole
SMILESCOc1ccc2c(c1)[nH]c1c(N3CC[NH+](C/C=C/c4ccccc4)CC3)ncnc12
InChIInChI=1S/C24H25N5O/c1-30-19-9-10-20-21(16-19)27-23-22(20)25-17-26-24(23)29-14-12-28(13-15-29)11-5-8-18-6-3-2-4-7-18/h2-10,16-17,27H,11-15H2,1H3/p+1/b8-5+
InChIKeyZMJHVFZSVJFWGP-VMPITWQZSA-O
XLogP2.54
TPSA58.48 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.51
LogP ≤ 52.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 7-methoxy-4-[4-[(E)-3-phenylprop-2-enyl]piperazin-4-ium-1-yl]-5H-pyrimido[5,4-b]indole with MolForge

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Launch Full Analysis

Related Compounds

4-(4-ethylpiperazin-4-ium-1-yl)-7-methoxy-5H-pyrimido[5,4-b]indole
CID 7506397
7-methyl-4-[4-(3-phenylprop-2-enyl)piperazin-1-yl]-5H-pyrimido[5,4-b]indole
CID 4594023
7-methoxy-4-[4-(3-methoxyphenyl)-3-methylpiperazin-1-yl]-5H-pyrimido[5,4-b]indole
CID 3818506
2-[4-(8-ethoxy-5H-pyrimido[5,4-b]indol-4-yl)piperazin-1-ium-1-yl]ethanol
CID 7518782
4-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-7-methoxy-5H-pyrimido[5,4-b]indole
CID 663146
7-methyl-4-(4-pyridin-2-ylpiperazin-1-yl)-5H-pyrimido[5,4-b]indole
CID 942625
4-[4-(3-methoxyphenyl)piperazin-1-yl]-8-methyl-5H-pyrimido[5,4-b]indole
CID 3851961
4-(4-ethylpiperazin-4-ium-1-yl)-9-methoxy-5H-pyrimido[5,4-b]indole
CID 7561994
1-(4-methoxyphenyl)sulfonyl-4-(3-phenylprop-2-enyl)piperazin-4-ium
CID 4751871
8-ethoxy-4-[4-(2-methoxyphenyl)piperazin-1-yl]-5H-pyrimido[5,4-b]indole
CID 2031324
7,8-dimethoxy-4-pyrrolidin-1-yl-5H-pyrimido[5,4-b]indole
CID 942038
7-methoxy-3-(2-piperidin-1-ium-1-ylethyl)-5H-pyrimido[5,4-b]indol-4-one
CID 7472153

Frequently Asked Questions

What is the IUPAC name of 7-methoxy-4-[4-[(E)-3-phenylprop-2-enyl]piperazin-4-ium-1-yl]-5H-pyrimido[5,4-b]indole?
The IUPAC name of 7-methoxy-4-[4-[(E)-3-phenylprop-2-enyl]piperazin-4-ium-1-yl]-5H-pyrimido[5,4-b]indole (CID 2015860) is 7-methoxy-4-[4-[(E)-3-phenylprop-2-enyl]piperazin-4-ium-1-yl]-5H-pyrimido[5,4-b]indole.
What is the SMILES notation for 7-methoxy-4-[4-[(E)-3-phenylprop-2-enyl]piperazin-4-ium-1-yl]-5H-pyrimido[5,4-b]indole?
The canonical SMILES for 7-methoxy-4-[4-[(E)-3-phenylprop-2-enyl]piperazin-4-ium-1-yl]-5H-pyrimido[5,4-b]indole is COc1ccc2c(c1)[nH]c1c(N3CC[NH+](C/C=C/c4ccccc4)CC3)ncnc12.
What is the InChIKey of 7-methoxy-4-[4-[(E)-3-phenylprop-2-enyl]piperazin-4-ium-1-yl]-5H-pyrimido[5,4-b]indole?
The InChIKey is ZMJHVFZSVJFWGP-VMPITWQZSA-O. The full InChI is InChI=1S/C24H25N5O/c1-30-19-9-10-20-21(16-19)27-23-22(20)25-17-26-24(23)29-14-12-28(13-15-29)11-5-8-18-6-3-2-4-7-18/h2-10,16-17,27H,11-15H2,1H3/p+1/b8-5+.
What are the key properties of 7-methoxy-4-[4-[(E)-3-phenylprop-2-enyl]piperazin-4-ium-1-yl]-5H-pyrimido[5,4-b]indole?
7-methoxy-4-[4-[(E)-3-phenylprop-2-enyl]piperazin-4-ium-1-yl]-5H-pyrimido[5,4-b]indole has a molecular weight of 400.51 g/mol, XLogP of 2.54, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-methoxy-4-[4-[(E)-3-phenylprop-2-enyl]piperazin-4-ium-1-yl]-5H-pyrimido[5,4-b]indole is sourced from PubChem (CID 2015860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).