5-chloro-3-[2-[3-[4-(4-fluorophenyl)piperazin-1-yl]propylamino]-2-oxoethyl]-1H-indole-2-carboxylic acid

C24H26ClFN4O3 — CID 122174812

IUPAC5-chloro-3-[2-[3-[4-(4-fluorophenyl)piperazin-1-yl]propylamino]-2-oxoethyl]-1H-indole-2-carboxylic acid
SMILESO=C(Cc1c(C(=O)O)[nH]c2ccc(Cl)cc12)NCCCN1CCN(c2ccc(F)cc2)CC1
InChIInChI=1S/C24H26ClFN4O3/c25-16-2-7-21-19(14-16)20(23(28-21)24(32)33)15-22(31)27-8-1-9-29-10-12-30(13-11-29)18-5-3-17(26)4-6-18/h2-7,14,28H,1,8-13,15H2,(H,27,31)(H,32,33)
InChIKeyKCBWSCXKVJFYFZ-UHFFFAOYSA-N
MW472.95 g/mol
LogP3.53
Rot. Bonds8

About 5-chloro-3-[2-[3-[4-(4-fluorophenyl)piperazin-1-yl]propylamino]-2-oxoethyl]-1H-indole-2-carboxylic acid

5-chloro-3-[2-[3-[4-(4-fluorophenyl)piperazin-1-yl]propylamino]-2-oxoethyl]-1H-indole-2-carboxylic acid (PubChem CID 122174812) has the molecular formula C24H26ClFN4O3 and a molecular weight of 472.95 g/mol. Its IUPAC name is 5-chloro-3-[2-[3-[4-(4-fluorophenyl)piperazin-1-yl]propylamino]-2-oxoethyl]-1H-indole-2-carboxylic acid.

Molecular Properties

Compound Name5-chloro-3-[2-[3-[4-(4-fluorophenyl)piperazin-1-yl]propylamino]-2-oxoethyl]-1H-indole-2-carboxylic acid
PubChem CID122174812
Molecular FormulaC24H26ClFN4O3
Molecular Weight472.95 g/mol
Exact Mass472.17
IUPAC Name5-chloro-3-[2-[3-[4-(4-fluorophenyl)piperazin-1-yl]propylamino]-2-oxoethyl]-1H-indole-2-carboxylic acid
SMILESO=C(Cc1c(C(=O)O)[nH]c2ccc(Cl)cc12)NCCCN1CCN(c2ccc(F)cc2)CC1
InChIInChI=1S/C24H26ClFN4O3/c25-16-2-7-21-19(14-16)20(23(28-21)24(32)33)15-22(31)27-8-1-9-29-10-12-30(13-11-29)18-5-3-17(26)4-6-18/h2-7,14,28H,1,8-13,15H2,(H,27,31)(H,32,33)
InChIKeyKCBWSCXKVJFYFZ-UHFFFAOYSA-N
XLogP3.53
TPSA88.67 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.95
LogP ≤ 53.53
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-3-[2-[3-[4-(4-fluorophenyl)piperazin-1-yl]propylamino]-2-oxoethyl]-1H-indole-2-carboxylic acid?
The IUPAC name of 5-chloro-3-[2-[3-[4-(4-fluorophenyl)piperazin-1-yl]propylamino]-2-oxoethyl]-1H-indole-2-carboxylic acid (CID 122174812) is 5-chloro-3-[2-[3-[4-(4-fluorophenyl)piperazin-1-yl]propylamino]-2-oxoethyl]-1H-indole-2-carboxylic acid.
What is the SMILES notation for 5-chloro-3-[2-[3-[4-(4-fluorophenyl)piperazin-1-yl]propylamino]-2-oxoethyl]-1H-indole-2-carboxylic acid?
The canonical SMILES for 5-chloro-3-[2-[3-[4-(4-fluorophenyl)piperazin-1-yl]propylamino]-2-oxoethyl]-1H-indole-2-carboxylic acid is O=C(Cc1c(C(=O)O)[nH]c2ccc(Cl)cc12)NCCCN1CCN(c2ccc(F)cc2)CC1.
What is the InChIKey of 5-chloro-3-[2-[3-[4-(4-fluorophenyl)piperazin-1-yl]propylamino]-2-oxoethyl]-1H-indole-2-carboxylic acid?
The InChIKey is KCBWSCXKVJFYFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26ClFN4O3/c25-16-2-7-21-19(14-16)20(23(28-21)24(32)33)15-22(31)27-8-1-9-29-10-12-30(13-11-29)18-5-3-17(26)4-6-18/h2-7,14,28H,1,8-13,15H2,(H,27,31)(H,32,33).
What are the key properties of 5-chloro-3-[2-[3-[4-(4-fluorophenyl)piperazin-1-yl]propylamino]-2-oxoethyl]-1H-indole-2-carboxylic acid?
5-chloro-3-[2-[3-[4-(4-fluorophenyl)piperazin-1-yl]propylamino]-2-oxoethyl]-1H-indole-2-carboxylic acid has a molecular weight of 472.95 g/mol, XLogP of 3.53, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-3-[2-[3-[4-(4-fluorophenyl)piperazin-1-yl]propylamino]-2-oxoethyl]-1H-indole-2-carboxylic acid is sourced from PubChem (CID 122174812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).