2-(5-chloro-1H-indol-3-yl)-2-[4-(2-cyanoethyl)piperazin-1-yl]acetic acid

C17H19ClN4O2 — CID 42652144

IUPAC2-(5-chloro-1H-indol-3-yl)-2-[4-(2-cyanoethyl)piperazin-1-yl]acetic acid
SMILESN#CCCN1CCN(C(C(=O)O)c2c[nH]c3ccc(Cl)cc23)CC1
InChIInChI=1S/C17H19ClN4O2/c18-12-2-3-15-13(10-12)14(11-20-15)16(17(23)24)22-8-6-21(7-9-22)5-1-4-19/h2-3,10-11,16,20H,1,5-9H2,(H,23,24)
InChIKeyGSYCWTWEYGXMQR-UHFFFAOYSA-N
MW346.82 g/mol
LogP2.48
Rot. Bonds5

About 2-(5-chloro-1H-indol-3-yl)-2-[4-(2-cyanoethyl)piperazin-1-yl]acetic acid

2-(5-chloro-1H-indol-3-yl)-2-[4-(2-cyanoethyl)piperazin-1-yl]acetic acid (PubChem CID 42652144) has the molecular formula C17H19ClN4O2 and a molecular weight of 346.82 g/mol. Its IUPAC name is 2-(5-chloro-1H-indol-3-yl)-2-[4-(2-cyanoethyl)piperazin-1-yl]acetic acid.

Molecular Properties

Compound Name2-(5-chloro-1H-indol-3-yl)-2-[4-(2-cyanoethyl)piperazin-1-yl]acetic acid
PubChem CID42652144
Molecular FormulaC17H19ClN4O2
Molecular Weight346.82 g/mol
Exact Mass346.12
IUPAC Name2-(5-chloro-1H-indol-3-yl)-2-[4-(2-cyanoethyl)piperazin-1-yl]acetic acid
SMILESN#CCCN1CCN(C(C(=O)O)c2c[nH]c3ccc(Cl)cc23)CC1
InChIInChI=1S/C17H19ClN4O2/c18-12-2-3-15-13(10-12)14(11-20-15)16(17(23)24)22-8-6-21(7-9-22)5-1-4-19/h2-3,10-11,16,20H,1,5-9H2,(H,23,24)
InChIKeyGSYCWTWEYGXMQR-UHFFFAOYSA-N
XLogP2.48
TPSA83.36 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.82
LogP ≤ 52.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(5-chloro-1H-indol-3-yl)-2-[4-(2-cyanoethyl)piperazin-1-yl]acetic acid?
The IUPAC name of 2-(5-chloro-1H-indol-3-yl)-2-[4-(2-cyanoethyl)piperazin-1-yl]acetic acid (CID 42652144) is 2-(5-chloro-1H-indol-3-yl)-2-[4-(2-cyanoethyl)piperazin-1-yl]acetic acid.
What is the SMILES notation for 2-(5-chloro-1H-indol-3-yl)-2-[4-(2-cyanoethyl)piperazin-1-yl]acetic acid?
The canonical SMILES for 2-(5-chloro-1H-indol-3-yl)-2-[4-(2-cyanoethyl)piperazin-1-yl]acetic acid is N#CCCN1CCN(C(C(=O)O)c2c[nH]c3ccc(Cl)cc23)CC1.
What is the InChIKey of 2-(5-chloro-1H-indol-3-yl)-2-[4-(2-cyanoethyl)piperazin-1-yl]acetic acid?
The InChIKey is GSYCWTWEYGXMQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19ClN4O2/c18-12-2-3-15-13(10-12)14(11-20-15)16(17(23)24)22-8-6-21(7-9-22)5-1-4-19/h2-3,10-11,16,20H,1,5-9H2,(H,23,24).
What are the key properties of 2-(5-chloro-1H-indol-3-yl)-2-[4-(2-cyanoethyl)piperazin-1-yl]acetic acid?
2-(5-chloro-1H-indol-3-yl)-2-[4-(2-cyanoethyl)piperazin-1-yl]acetic acid has a molecular weight of 346.82 g/mol, XLogP of 2.48, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-chloro-1H-indol-3-yl)-2-[4-(2-cyanoethyl)piperazin-1-yl]acetic acid is sourced from PubChem (CID 42652144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).