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

C24H25N5 — CID 4594023

IUPAC7-methyl-4-[4-(3-phenylprop-2-enyl)piperazin-1-yl]-5H-pyrimido[5,4-b]indole
SMILESCc1ccc2c(c1)[nH]c1c(N3CCN(CC=Cc4ccccc4)CC3)ncnc12
InChIInChI=1S/C24H25N5/c1-18-9-10-20-21(16-18)27-23-22(20)25-17-26-24(23)29-14-12-28(13-15-29)11-5-8-19-6-3-2-4-7-19/h2-10,16-17,27H,11-15H2,1H3
InChIKeyXQSOTQINFBVZPE-UHFFFAOYSA-N
MW383.50 g/mol
LogP4.25
Rot. Bonds4

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

7-methyl-4-[4-(3-phenylprop-2-enyl)piperazin-1-yl]-5H-pyrimido[5,4-b]indole (PubChem CID 4594023) has the molecular formula C24H25N5 and a molecular weight of 383.50 g/mol. Its IUPAC name is 7-methyl-4-[4-(3-phenylprop-2-enyl)piperazin-1-yl]-5H-pyrimido[5,4-b]indole.

Molecular Properties

Compound Name7-methyl-4-[4-(3-phenylprop-2-enyl)piperazin-1-yl]-5H-pyrimido[5,4-b]indole
PubChem CID4594023
Molecular FormulaC24H25N5
Molecular Weight383.50 g/mol
Exact Mass383.21
IUPAC Name7-methyl-4-[4-(3-phenylprop-2-enyl)piperazin-1-yl]-5H-pyrimido[5,4-b]indole
SMILESCc1ccc2c(c1)[nH]c1c(N3CCN(CC=Cc4ccccc4)CC3)ncnc12
InChIInChI=1S/C24H25N5/c1-18-9-10-20-21(16-18)27-23-22(20)25-17-26-24(23)29-14-12-28(13-15-29)11-5-8-19-6-3-2-4-7-19/h2-10,16-17,27H,11-15H2,1H3
InChIKeyXQSOTQINFBVZPE-UHFFFAOYSA-N
XLogP4.25
TPSA48.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.50
LogP ≤ 54.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

7-methyl-4-(4-pyridin-2-ylpiperazin-1-yl)-5H-pyrimido[5,4-b]indole
CID 942625
7-methoxy-4-[4-[(E)-3-phenylprop-2-enyl]piperazin-4-ium-1-yl]-5H-pyrimido[5,4-b]indole
CID 2015860
6-methyl-4-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]thieno[2,3-d]pyrimidine
CID 133407339
4-(3,5-dimethylpiperidin-1-yl)-7-methyl-5H-pyrimido[5,4-b]indole
CID 4534736
2,6-dimethyl-4-(7-methyl-5H-pyrimido[5,4-b]indol-4-yl)morpholine
CID 5222134
4-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]pyrido[3,4-d]pyrimidine
CID 175650898
1-(3,5-dichloro-2-pyridinyl)-4-[(E)-3-phenylprop-2-enyl]piperazine
CID 6211958
5-nitro-6-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]pyrimidin-4-amine
CID 66857392
N-[(4-methylphenyl)methyl]-6-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]pyrimidin-4-amine
CID 112859187
4-[4-(3-methoxyphenyl)piperazin-1-yl]-8-methyl-5H-pyrimido[5,4-b]indole
CID 3851961
1-[(3-methylphenyl)methyl]-4-[(E)-3-phenylprop-2-enyl]piperazine
CID 1376911
1-(6-chloro-5-methyl-3-pyridinyl)-4-[(E)-3-phenylprop-2-enyl]piperazine
CID 82225075

Frequently Asked Questions

What is the IUPAC name of 7-methyl-4-[4-(3-phenylprop-2-enyl)piperazin-1-yl]-5H-pyrimido[5,4-b]indole?
The IUPAC name of 7-methyl-4-[4-(3-phenylprop-2-enyl)piperazin-1-yl]-5H-pyrimido[5,4-b]indole (CID 4594023) is 7-methyl-4-[4-(3-phenylprop-2-enyl)piperazin-1-yl]-5H-pyrimido[5,4-b]indole.
What is the SMILES notation for 7-methyl-4-[4-(3-phenylprop-2-enyl)piperazin-1-yl]-5H-pyrimido[5,4-b]indole?
The canonical SMILES for 7-methyl-4-[4-(3-phenylprop-2-enyl)piperazin-1-yl]-5H-pyrimido[5,4-b]indole is Cc1ccc2c(c1)[nH]c1c(N3CCN(CC=Cc4ccccc4)CC3)ncnc12.
What is the InChIKey of 7-methyl-4-[4-(3-phenylprop-2-enyl)piperazin-1-yl]-5H-pyrimido[5,4-b]indole?
The InChIKey is XQSOTQINFBVZPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25N5/c1-18-9-10-20-21(16-18)27-23-22(20)25-17-26-24(23)29-14-12-28(13-15-29)11-5-8-19-6-3-2-4-7-19/h2-10,16-17,27H,11-15H2,1H3.
What are the key properties of 7-methyl-4-[4-(3-phenylprop-2-enyl)piperazin-1-yl]-5H-pyrimido[5,4-b]indole?
7-methyl-4-[4-(3-phenylprop-2-enyl)piperazin-1-yl]-5H-pyrimido[5,4-b]indole has a molecular weight of 383.50 g/mol, XLogP of 4.25, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-methyl-4-[4-(3-phenylprop-2-enyl)piperazin-1-yl]-5H-pyrimido[5,4-b]indole is sourced from PubChem (CID 4594023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).