3-[2-[2-[4-(3-chlorophenyl)piperazin-1-yl]ethylamino]-2-oxoethyl]-1H-indole-2-carboxylic acid

C23H25ClN4O3 — CID 3075496

IUPAC3-[2-[2-[4-(3-chlorophenyl)piperazin-1-yl]ethylamino]-2-oxoethyl]-1H-indole-2-carboxylic acid
SMILESO=C(Cc1c(C(=O)O)[nH]c2ccccc12)NCCN1CCN(c2cccc(Cl)c2)CC1
InChIInChI=1S/C23H25ClN4O3/c24-16-4-3-5-17(14-16)28-12-10-27(11-13-28)9-8-25-21(29)15-19-18-6-1-2-7-20(18)26-22(19)23(30)31/h1-7,14,26H,8-13,15H2,(H,25,29)(H,30,31)
InChIKeyVIDRNYZGJGFGQK-UHFFFAOYSA-N
MW440.93 g/mol
LogP3.00
Rot. Bonds7

About 3-[2-[2-[4-(3-chlorophenyl)piperazin-1-yl]ethylamino]-2-oxoethyl]-1H-indole-2-carboxylic acid

3-[2-[2-[4-(3-chlorophenyl)piperazin-1-yl]ethylamino]-2-oxoethyl]-1H-indole-2-carboxylic acid (PubChem CID 3075496) has the molecular formula C23H25ClN4O3 and a molecular weight of 440.93 g/mol. Its IUPAC name is 3-[2-[2-[4-(3-chlorophenyl)piperazin-1-yl]ethylamino]-2-oxoethyl]-1H-indole-2-carboxylic acid.

Molecular Properties

Compound Name3-[2-[2-[4-(3-chlorophenyl)piperazin-1-yl]ethylamino]-2-oxoethyl]-1H-indole-2-carboxylic acid
PubChem CID3075496
Molecular FormulaC23H25ClN4O3
Molecular Weight440.93 g/mol
Exact Mass440.16
IUPAC Name3-[2-[2-[4-(3-chlorophenyl)piperazin-1-yl]ethylamino]-2-oxoethyl]-1H-indole-2-carboxylic acid
SMILESO=C(Cc1c(C(=O)O)[nH]c2ccccc12)NCCN1CCN(c2cccc(Cl)c2)CC1
InChIInChI=1S/C23H25ClN4O3/c24-16-4-3-5-17(14-16)28-12-10-27(11-13-28)9-8-25-21(29)15-19-18-6-1-2-7-20(18)26-22(19)23(30)31/h1-7,14,26H,8-13,15H2,(H,25,29)(H,30,31)
InChIKeyVIDRNYZGJGFGQK-UHFFFAOYSA-N
XLogP3.00
TPSA88.67 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.93
LogP ≤ 53.00
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[2-[2-[4-(3-chlorophenyl)piperazin-1-yl]ethylamino]-2-oxoethyl]-1H-indole-2-carboxylic acid?
The IUPAC name of 3-[2-[2-[4-(3-chlorophenyl)piperazin-1-yl]ethylamino]-2-oxoethyl]-1H-indole-2-carboxylic acid (CID 3075496) is 3-[2-[2-[4-(3-chlorophenyl)piperazin-1-yl]ethylamino]-2-oxoethyl]-1H-indole-2-carboxylic acid.
What is the SMILES notation for 3-[2-[2-[4-(3-chlorophenyl)piperazin-1-yl]ethylamino]-2-oxoethyl]-1H-indole-2-carboxylic acid?
The canonical SMILES for 3-[2-[2-[4-(3-chlorophenyl)piperazin-1-yl]ethylamino]-2-oxoethyl]-1H-indole-2-carboxylic acid is O=C(Cc1c(C(=O)O)[nH]c2ccccc12)NCCN1CCN(c2cccc(Cl)c2)CC1.
What is the InChIKey of 3-[2-[2-[4-(3-chlorophenyl)piperazin-1-yl]ethylamino]-2-oxoethyl]-1H-indole-2-carboxylic acid?
The InChIKey is VIDRNYZGJGFGQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25ClN4O3/c24-16-4-3-5-17(14-16)28-12-10-27(11-13-28)9-8-25-21(29)15-19-18-6-1-2-7-20(18)26-22(19)23(30)31/h1-7,14,26H,8-13,15H2,(H,25,29)(H,30,31).
What are the key properties of 3-[2-[2-[4-(3-chlorophenyl)piperazin-1-yl]ethylamino]-2-oxoethyl]-1H-indole-2-carboxylic acid?
3-[2-[2-[4-(3-chlorophenyl)piperazin-1-yl]ethylamino]-2-oxoethyl]-1H-indole-2-carboxylic acid has a molecular weight of 440.93 g/mol, XLogP of 3.00, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[2-[4-(3-chlorophenyl)piperazin-1-yl]ethylamino]-2-oxoethyl]-1H-indole-2-carboxylic acid is sourced from PubChem (CID 3075496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).