2a-[4-(4-pyrimidin-2-ylpiperazin-1-yl)butyl]-1,3,4,5-tetrahydrobenzo[cd]indol-2-one

C23H29N5O — CID 11058267

IUPAC2a-[4-(4-pyrimidin-2-ylpiperazin-1-yl)butyl]-1,3,4,5-tetrahydrobenzo[cd]indol-2-one
SMILESO=C1Nc2cccc3c2C1(CCCCN1CCN(c2ncccn2)CC1)CCC3
InChIInChI=1S/C23H29N5O/c29-21-23(10-4-7-18-6-3-8-19(26-21)20(18)23)9-1-2-13-27-14-16-28(17-15-27)22-24-11-5-12-25-22/h3,5-6,8,11-12H,1-2,4,7,9-10,13-17H2,(H,26,29)
InChIKeyBYXJWMSTONFNEX-UHFFFAOYSA-N
MW391.52 g/mol
LogP3.00
Rot. Bonds6

About 2a-[4-(4-pyrimidin-2-ylpiperazin-1-yl)butyl]-1,3,4,5-tetrahydrobenzo[cd]indol-2-one

2a-[4-(4-pyrimidin-2-ylpiperazin-1-yl)butyl]-1,3,4,5-tetrahydrobenzo[cd]indol-2-one (PubChem CID 11058267) has the molecular formula C23H29N5O and a molecular weight of 391.52 g/mol. Its IUPAC name is 2a-[4-(4-pyrimidin-2-ylpiperazin-1-yl)butyl]-1,3,4,5-tetrahydrobenzo[cd]indol-2-one.

Molecular Properties

Compound Name2a-[4-(4-pyrimidin-2-ylpiperazin-1-yl)butyl]-1,3,4,5-tetrahydrobenzo[cd]indol-2-one
PubChem CID11058267
Molecular FormulaC23H29N5O
Molecular Weight391.52 g/mol
Exact Mass391.24
IUPAC Name2a-[4-(4-pyrimidin-2-ylpiperazin-1-yl)butyl]-1,3,4,5-tetrahydrobenzo[cd]indol-2-one
SMILESO=C1Nc2cccc3c2C1(CCCCN1CCN(c2ncccn2)CC1)CCC3
InChIInChI=1S/C23H29N5O/c29-21-23(10-4-7-18-6-3-8-19(26-21)20(18)23)9-1-2-13-27-14-16-28(17-15-27)22-24-11-5-12-25-22/h3,5-6,8,11-12H,1-2,4,7,9-10,13-17H2,(H,26,29)
InChIKeyBYXJWMSTONFNEX-UHFFFAOYSA-N
XLogP3.00
TPSA61.36 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.52
LogP ≤ 53.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2a-[4-(4-pyrimidin-2-ylpiperazin-1-yl)butyl]-1,3,4,5-tetrahydrobenzo[cd]indol-2-one?
The IUPAC name of 2a-[4-(4-pyrimidin-2-ylpiperazin-1-yl)butyl]-1,3,4,5-tetrahydrobenzo[cd]indol-2-one (CID 11058267) is 2a-[4-(4-pyrimidin-2-ylpiperazin-1-yl)butyl]-1,3,4,5-tetrahydrobenzo[cd]indol-2-one.
What is the SMILES notation for 2a-[4-(4-pyrimidin-2-ylpiperazin-1-yl)butyl]-1,3,4,5-tetrahydrobenzo[cd]indol-2-one?
The canonical SMILES for 2a-[4-(4-pyrimidin-2-ylpiperazin-1-yl)butyl]-1,3,4,5-tetrahydrobenzo[cd]indol-2-one is O=C1Nc2cccc3c2C1(CCCCN1CCN(c2ncccn2)CC1)CCC3.
What is the InChIKey of 2a-[4-(4-pyrimidin-2-ylpiperazin-1-yl)butyl]-1,3,4,5-tetrahydrobenzo[cd]indol-2-one?
The InChIKey is BYXJWMSTONFNEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29N5O/c29-21-23(10-4-7-18-6-3-8-19(26-21)20(18)23)9-1-2-13-27-14-16-28(17-15-27)22-24-11-5-12-25-22/h3,5-6,8,11-12H,1-2,4,7,9-10,13-17H2,(H,26,29).
What are the key properties of 2a-[4-(4-pyrimidin-2-ylpiperazin-1-yl)butyl]-1,3,4,5-tetrahydrobenzo[cd]indol-2-one?
2a-[4-(4-pyrimidin-2-ylpiperazin-1-yl)butyl]-1,3,4,5-tetrahydrobenzo[cd]indol-2-one has a molecular weight of 391.52 g/mol, XLogP of 3.00, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2a-[4-(4-pyrimidin-2-ylpiperazin-1-yl)butyl]-1,3,4,5-tetrahydrobenzo[cd]indol-2-one is sourced from PubChem (CID 11058267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).