2-(4-hydroxyphenyl)-3-methyl-1-[12-(methylamino)dodecyl]indol-5-ol

C28H40N2O2 — CID 127050198

IUPAC2-(4-hydroxyphenyl)-3-methyl-1-[12-(methylamino)dodecyl]indol-5-ol
SMILESCNCCCCCCCCCCCCn1c(-c2ccc(O)cc2)c(C)c2cc(O)ccc21
InChIInChI=1S/C28H40N2O2/c1-22-26-21-25(32)17-18-27(26)30(28(22)23-13-15-24(31)16-14-23)20-12-10-8-6-4-3-5-7-9-11-19-29-2/h13-18,21,29,31-32H,3-12,19-20H2,1-2H3
InChIKeyKRKPRLULELNSDQ-UHFFFAOYSA-N
MW436.64 g/mol
LogP7.15
Rot. Bonds14

About 2-(4-hydroxyphenyl)-3-methyl-1-[12-(methylamino)dodecyl]indol-5-ol

2-(4-hydroxyphenyl)-3-methyl-1-[12-(methylamino)dodecyl]indol-5-ol (PubChem CID 127050198) has the molecular formula C28H40N2O2 and a molecular weight of 436.64 g/mol. Its IUPAC name is 2-(4-hydroxyphenyl)-3-methyl-1-[12-(methylamino)dodecyl]indol-5-ol.

Molecular Properties

Compound Name2-(4-hydroxyphenyl)-3-methyl-1-[12-(methylamino)dodecyl]indol-5-ol
PubChem CID127050198
Molecular FormulaC28H40N2O2
Molecular Weight436.64 g/mol
Exact Mass436.31
IUPAC Name2-(4-hydroxyphenyl)-3-methyl-1-[12-(methylamino)dodecyl]indol-5-ol
SMILESCNCCCCCCCCCCCCn1c(-c2ccc(O)cc2)c(C)c2cc(O)ccc21
InChIInChI=1S/C28H40N2O2/c1-22-26-21-25(32)17-18-27(26)30(28(22)23-13-15-24(31)16-14-23)20-12-10-8-6-4-3-5-7-9-11-19-29-2/h13-18,21,29,31-32H,3-12,19-20H2,1-2H3
InChIKeyKRKPRLULELNSDQ-UHFFFAOYSA-N
XLogP7.15
TPSA57.42 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500436.64
LogP ≤ 57.15
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(4-hydroxyphenyl)-3-methyl-1-[12-(methylamino)dodecyl]indol-5-ol?
The IUPAC name of 2-(4-hydroxyphenyl)-3-methyl-1-[12-(methylamino)dodecyl]indol-5-ol (CID 127050198) is 2-(4-hydroxyphenyl)-3-methyl-1-[12-(methylamino)dodecyl]indol-5-ol.
What is the SMILES notation for 2-(4-hydroxyphenyl)-3-methyl-1-[12-(methylamino)dodecyl]indol-5-ol?
The canonical SMILES for 2-(4-hydroxyphenyl)-3-methyl-1-[12-(methylamino)dodecyl]indol-5-ol is CNCCCCCCCCCCCCn1c(-c2ccc(O)cc2)c(C)c2cc(O)ccc21.
What is the InChIKey of 2-(4-hydroxyphenyl)-3-methyl-1-[12-(methylamino)dodecyl]indol-5-ol?
The InChIKey is KRKPRLULELNSDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H40N2O2/c1-22-26-21-25(32)17-18-27(26)30(28(22)23-13-15-24(31)16-14-23)20-12-10-8-6-4-3-5-7-9-11-19-29-2/h13-18,21,29,31-32H,3-12,19-20H2,1-2H3.
What are the key properties of 2-(4-hydroxyphenyl)-3-methyl-1-[12-(methylamino)dodecyl]indol-5-ol?
2-(4-hydroxyphenyl)-3-methyl-1-[12-(methylamino)dodecyl]indol-5-ol has a molecular weight of 436.64 g/mol, XLogP of 7.15, 14 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-hydroxyphenyl)-3-methyl-1-[12-(methylamino)dodecyl]indol-5-ol is sourced from PubChem (CID 127050198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).