1-methyl-3-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]indole-5-carboximidamide

C22H25N5O — CID 18800621

IUPAC1-methyl-3-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]indole-5-carboximidamide
SMILES[H]/N=C(\N)c1ccc2c(c1)c(CC(=O)N1CCN(c3ccccc3)CC1)cn2C
InChIInChI=1S/C22H25N5O/c1-25-15-17(19-13-16(22(23)24)7-8-20(19)25)14-21(28)27-11-9-26(10-12-27)18-5-3-2-4-6-18/h2-8,13,15H,9-12,14H2,1H3,(H3,23,24)
InChIKeyBVFWAFCQRYGNCG-UHFFFAOYSA-N
MW375.48 g/mol
LogP2.35
Rot. Bonds4

About 1-methyl-3-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]indole-5-carboximidamide

1-methyl-3-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]indole-5-carboximidamide (PubChem CID 18800621) has the molecular formula C22H25N5O and a molecular weight of 375.48 g/mol. Its IUPAC name is 1-methyl-3-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]indole-5-carboximidamide.

Molecular Properties

Compound Name1-methyl-3-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]indole-5-carboximidamide
PubChem CID18800621
Molecular FormulaC22H25N5O
Molecular Weight375.48 g/mol
Exact Mass375.21
IUPAC Name1-methyl-3-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]indole-5-carboximidamide
SMILES[H]/N=C(\N)c1ccc2c(c1)c(CC(=O)N1CCN(c3ccccc3)CC1)cn2C
InChIInChI=1S/C22H25N5O/c1-25-15-17(19-13-16(22(23)24)7-8-20(19)25)14-21(28)27-11-9-26(10-12-27)18-5-3-2-4-6-18/h2-8,13,15H,9-12,14H2,1H3,(H3,23,24)
InChIKeyBVFWAFCQRYGNCG-UHFFFAOYSA-N
XLogP2.35
TPSA78.35 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.48
LogP ≤ 52.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-methyl-3-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]indole-5-carboximidamide?
The IUPAC name of 1-methyl-3-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]indole-5-carboximidamide (CID 18800621) is 1-methyl-3-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]indole-5-carboximidamide.
What is the SMILES notation for 1-methyl-3-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]indole-5-carboximidamide?
The canonical SMILES for 1-methyl-3-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]indole-5-carboximidamide is [H]/N=C(\N)c1ccc2c(c1)c(CC(=O)N1CCN(c3ccccc3)CC1)cn2C.
What is the InChIKey of 1-methyl-3-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]indole-5-carboximidamide?
The InChIKey is BVFWAFCQRYGNCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N5O/c1-25-15-17(19-13-16(22(23)24)7-8-20(19)25)14-21(28)27-11-9-26(10-12-27)18-5-3-2-4-6-18/h2-8,13,15H,9-12,14H2,1H3,(H3,23,24).
What are the key properties of 1-methyl-3-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]indole-5-carboximidamide?
1-methyl-3-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]indole-5-carboximidamide has a molecular weight of 375.48 g/mol, XLogP of 2.35, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-3-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]indole-5-carboximidamide is sourced from PubChem (CID 18800621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).