6-chloro-3-[[4-(4-methylpiperazin-1-yl)phenyl]iminomethyl]-1H-indol-2-ol

C20H21ClN4O — CID 137006478

IUPAC6-chloro-3-[[4-(4-methylpiperazin-1-yl)phenyl]iminomethyl]-1H-indol-2-ol
SMILESCN1CCN(c2ccc(/N=C/c3c(O)[nH]c4cc(Cl)ccc34)cc2)CC1
InChIInChI=1S/C20H21ClN4O/c1-24-8-10-25(11-9-24)16-5-3-15(4-6-16)22-13-18-17-7-2-14(21)12-19(17)23-20(18)26/h2-7,12-13,23,26H,8-11H2,1H3/b22-13+
InChIKeyOKBSZSIRILRCNN-LPYMAVHISA-N
MW368.87 g/mol
LogP4.03
Rot. Bonds3

About 6-chloro-3-[[4-(4-methylpiperazin-1-yl)phenyl]iminomethyl]-1H-indol-2-ol

6-chloro-3-[[4-(4-methylpiperazin-1-yl)phenyl]iminomethyl]-1H-indol-2-ol (PubChem CID 137006478) has the molecular formula C20H21ClN4O and a molecular weight of 368.87 g/mol. Its IUPAC name is 6-chloro-3-[[4-(4-methylpiperazin-1-yl)phenyl]iminomethyl]-1H-indol-2-ol.

Molecular Properties

Compound Name6-chloro-3-[[4-(4-methylpiperazin-1-yl)phenyl]iminomethyl]-1H-indol-2-ol
PubChem CID137006478
Molecular FormulaC20H21ClN4O
Molecular Weight368.87 g/mol
Exact Mass368.14
IUPAC Name6-chloro-3-[[4-(4-methylpiperazin-1-yl)phenyl]iminomethyl]-1H-indol-2-ol
SMILESCN1CCN(c2ccc(/N=C/c3c(O)[nH]c4cc(Cl)ccc34)cc2)CC1
InChIInChI=1S/C20H21ClN4O/c1-24-8-10-25(11-9-24)16-5-3-15(4-6-16)22-13-18-17-7-2-14(21)12-19(17)23-20(18)26/h2-7,12-13,23,26H,8-11H2,1H3/b22-13+
InChIKeyOKBSZSIRILRCNN-LPYMAVHISA-N
XLogP4.03
TPSA54.86 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.87
LogP ≤ 54.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-chloro-3-[[4-(4-methylpiperazin-1-yl)phenyl]iminomethyl]-1H-indol-2-ol?
The IUPAC name of 6-chloro-3-[[4-(4-methylpiperazin-1-yl)phenyl]iminomethyl]-1H-indol-2-ol (CID 137006478) is 6-chloro-3-[[4-(4-methylpiperazin-1-yl)phenyl]iminomethyl]-1H-indol-2-ol.
What is the SMILES notation for 6-chloro-3-[[4-(4-methylpiperazin-1-yl)phenyl]iminomethyl]-1H-indol-2-ol?
The canonical SMILES for 6-chloro-3-[[4-(4-methylpiperazin-1-yl)phenyl]iminomethyl]-1H-indol-2-ol is CN1CCN(c2ccc(/N=C/c3c(O)[nH]c4cc(Cl)ccc34)cc2)CC1.
What is the InChIKey of 6-chloro-3-[[4-(4-methylpiperazin-1-yl)phenyl]iminomethyl]-1H-indol-2-ol?
The InChIKey is OKBSZSIRILRCNN-LPYMAVHISA-N. The full InChI is InChI=1S/C20H21ClN4O/c1-24-8-10-25(11-9-24)16-5-3-15(4-6-16)22-13-18-17-7-2-14(21)12-19(17)23-20(18)26/h2-7,12-13,23,26H,8-11H2,1H3/b22-13+.
What are the key properties of 6-chloro-3-[[4-(4-methylpiperazin-1-yl)phenyl]iminomethyl]-1H-indol-2-ol?
6-chloro-3-[[4-(4-methylpiperazin-1-yl)phenyl]iminomethyl]-1H-indol-2-ol has a molecular weight of 368.87 g/mol, XLogP of 4.03, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-3-[[4-(4-methylpiperazin-1-yl)phenyl]iminomethyl]-1H-indol-2-ol is sourced from PubChem (CID 137006478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).