6-chloro-1-[2-(4-methylpiperazin-1-yl)ethyl]indole-3-carbaldehyde

C16H20ClN3O — CID 82885893

IUPAC6-chloro-1-[2-(4-methylpiperazin-1-yl)ethyl]indole-3-carbaldehyde
SMILESCN1CCN(CCn2cc(C=O)c3ccc(Cl)cc32)CC1
InChIInChI=1S/C16H20ClN3O/c1-18-4-6-19(7-5-18)8-9-20-11-13(12-21)15-3-2-14(17)10-16(15)20/h2-3,10-12H,4-9H2,1H3
InChIKeyNQDUTCVRKSXIFS-UHFFFAOYSA-N
MW305.81 g/mol
LogP2.35
Rot. Bonds4

About 6-chloro-1-[2-(4-methylpiperazin-1-yl)ethyl]indole-3-carbaldehyde

6-chloro-1-[2-(4-methylpiperazin-1-yl)ethyl]indole-3-carbaldehyde (PubChem CID 82885893) has the molecular formula C16H20ClN3O and a molecular weight of 305.81 g/mol. Its IUPAC name is 6-chloro-1-[2-(4-methylpiperazin-1-yl)ethyl]indole-3-carbaldehyde.

Molecular Properties

Compound Name6-chloro-1-[2-(4-methylpiperazin-1-yl)ethyl]indole-3-carbaldehyde
PubChem CID82885893
Molecular FormulaC16H20ClN3O
Molecular Weight305.81 g/mol
Exact Mass305.13
IUPAC Name6-chloro-1-[2-(4-methylpiperazin-1-yl)ethyl]indole-3-carbaldehyde
SMILESCN1CCN(CCn2cc(C=O)c3ccc(Cl)cc32)CC1
InChIInChI=1S/C16H20ClN3O/c1-18-4-6-19(7-5-18)8-9-20-11-13(12-21)15-3-2-14(17)10-16(15)20/h2-3,10-12H,4-9H2,1H3
InChIKeyNQDUTCVRKSXIFS-UHFFFAOYSA-N
XLogP2.35
TPSA28.48 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.81
LogP ≤ 52.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-chloro-1-[2-(4-methylpiperazin-1-yl)ethyl]indole-3-carbaldehyde?
The IUPAC name of 6-chloro-1-[2-(4-methylpiperazin-1-yl)ethyl]indole-3-carbaldehyde (CID 82885893) is 6-chloro-1-[2-(4-methylpiperazin-1-yl)ethyl]indole-3-carbaldehyde.
What is the SMILES notation for 6-chloro-1-[2-(4-methylpiperazin-1-yl)ethyl]indole-3-carbaldehyde?
The canonical SMILES for 6-chloro-1-[2-(4-methylpiperazin-1-yl)ethyl]indole-3-carbaldehyde is CN1CCN(CCn2cc(C=O)c3ccc(Cl)cc32)CC1.
What is the InChIKey of 6-chloro-1-[2-(4-methylpiperazin-1-yl)ethyl]indole-3-carbaldehyde?
The InChIKey is NQDUTCVRKSXIFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20ClN3O/c1-18-4-6-19(7-5-18)8-9-20-11-13(12-21)15-3-2-14(17)10-16(15)20/h2-3,10-12H,4-9H2,1H3.
What are the key properties of 6-chloro-1-[2-(4-methylpiperazin-1-yl)ethyl]indole-3-carbaldehyde?
6-chloro-1-[2-(4-methylpiperazin-1-yl)ethyl]indole-3-carbaldehyde has a molecular weight of 305.81 g/mol, XLogP of 2.35, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-1-[2-(4-methylpiperazin-1-yl)ethyl]indole-3-carbaldehyde is sourced from PubChem (CID 82885893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).