3-[2-[4-(4-propan-2-ylphenyl)piperazin-1-yl]ethyl]-1,5-dihydropyrimido[5,4-b]indole-2,4-dione

C25H29N5O2 — CID 10928161

IUPAC3-[2-[4-(4-propan-2-ylphenyl)piperazin-1-yl]ethyl]-1,5-dihydropyrimido[5,4-b]indole-2,4-dione
SMILESCC(C)c1ccc(N2CCN(CCn3c(=O)[nH]c4c([nH]c5ccccc54)c3=O)CC2)cc1
InChIInChI=1S/C25H29N5O2/c1-17(2)18-7-9-19(10-8-18)29-14-11-28(12-15-29)13-16-30-24(31)23-22(27-25(30)32)20-5-3-4-6-21(20)26-23/h3-10,17,26H,11-16H2,1-2H3,(H,27,32)
InChIKeyFXCQFMQQYXADPE-UHFFFAOYSA-N
MW431.54 g/mol
LogP3.12
Rot. Bonds5

About 3-[2-[4-(4-propan-2-ylphenyl)piperazin-1-yl]ethyl]-1,5-dihydropyrimido[5,4-b]indole-2,4-dione

3-[2-[4-(4-propan-2-ylphenyl)piperazin-1-yl]ethyl]-1,5-dihydropyrimido[5,4-b]indole-2,4-dione (PubChem CID 10928161) has the molecular formula C25H29N5O2 and a molecular weight of 431.54 g/mol. Its IUPAC name is 3-[2-[4-(4-propan-2-ylphenyl)piperazin-1-yl]ethyl]-1,5-dihydropyrimido[5,4-b]indole-2,4-dione.

Molecular Properties

Compound Name3-[2-[4-(4-propan-2-ylphenyl)piperazin-1-yl]ethyl]-1,5-dihydropyrimido[5,4-b]indole-2,4-dione
PubChem CID10928161
Molecular FormulaC25H29N5O2
Molecular Weight431.54 g/mol
Exact Mass431.23
IUPAC Name3-[2-[4-(4-propan-2-ylphenyl)piperazin-1-yl]ethyl]-1,5-dihydropyrimido[5,4-b]indole-2,4-dione
SMILESCC(C)c1ccc(N2CCN(CCn3c(=O)[nH]c4c([nH]c5ccccc54)c3=O)CC2)cc1
InChIInChI=1S/C25H29N5O2/c1-17(2)18-7-9-19(10-8-18)29-14-11-28(12-15-29)13-16-30-24(31)23-22(27-25(30)32)20-5-3-4-6-21(20)26-23/h3-10,17,26H,11-16H2,1-2H3,(H,27,32)
InChIKeyFXCQFMQQYXADPE-UHFFFAOYSA-N
XLogP3.12
TPSA77.13 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.54
LogP ≤ 53.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

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Related Compounds

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[3H]Devazepide
CID 59751
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R-(-)-evodiamine
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2-(4-benzylpiperidine-1-carbonyl)-1H-indole-5-carboximidamide
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Indolyl quinolinone deriv. 10
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Indolyl quinolinone deriv. 11
CID 5329377
4-methyl-1-oxo-N-pyridin-4-yl-2,3,4,9-tetrahydropyrido[3,4-b]indole-6-carboxamide
CID 15951573
4-methyl-1-oxo-N-pyridin-3-yl-2,3,4,9-tetrahydropyrido[3,4-b]indole-6-carboxamide
CID 15951576

Frequently Asked Questions

What is the IUPAC name of 3-[2-[4-(4-propan-2-ylphenyl)piperazin-1-yl]ethyl]-1,5-dihydropyrimido[5,4-b]indole-2,4-dione?
The IUPAC name of 3-[2-[4-(4-propan-2-ylphenyl)piperazin-1-yl]ethyl]-1,5-dihydropyrimido[5,4-b]indole-2,4-dione (CID 10928161) is 3-[2-[4-(4-propan-2-ylphenyl)piperazin-1-yl]ethyl]-1,5-dihydropyrimido[5,4-b]indole-2,4-dione.
What is the SMILES notation for 3-[2-[4-(4-propan-2-ylphenyl)piperazin-1-yl]ethyl]-1,5-dihydropyrimido[5,4-b]indole-2,4-dione?
The canonical SMILES for 3-[2-[4-(4-propan-2-ylphenyl)piperazin-1-yl]ethyl]-1,5-dihydropyrimido[5,4-b]indole-2,4-dione is CC(C)c1ccc(N2CCN(CCn3c(=O)[nH]c4c([nH]c5ccccc54)c3=O)CC2)cc1.
What is the InChIKey of 3-[2-[4-(4-propan-2-ylphenyl)piperazin-1-yl]ethyl]-1,5-dihydropyrimido[5,4-b]indole-2,4-dione?
The InChIKey is FXCQFMQQYXADPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29N5O2/c1-17(2)18-7-9-19(10-8-18)29-14-11-28(12-15-29)13-16-30-24(31)23-22(27-25(30)32)20-5-3-4-6-21(20)26-23/h3-10,17,26H,11-16H2,1-2H3,(H,27,32).
What are the key properties of 3-[2-[4-(4-propan-2-ylphenyl)piperazin-1-yl]ethyl]-1,5-dihydropyrimido[5,4-b]indole-2,4-dione?
3-[2-[4-(4-propan-2-ylphenyl)piperazin-1-yl]ethyl]-1,5-dihydropyrimido[5,4-b]indole-2,4-dione has a molecular weight of 431.54 g/mol, XLogP of 3.12, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[4-(4-propan-2-ylphenyl)piperazin-1-yl]ethyl]-1,5-dihydropyrimido[5,4-b]indole-2,4-dione is sourced from PubChem (CID 10928161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).