3-[7-[5-hydroxy-2-(4-hydroxyphenyl)-3-methylindol-1-yl]heptyl-(7,7,8,8,9,9,10,10,10-nonafluorodecyl)amino]propane-1,2-diol

C35H45F9N2O4 — CID 10212398

IUPAC3-[7-[5-hydroxy-2-(4-hydroxyphenyl)-3-methylindol-1-yl]heptyl-(7,7,8,8,9,9,10,10,10-nonafluorodecyl)amino]propane-1,2-diol
SMILESCc1c(-c2ccc(O)cc2)n(CCCCCCCN(CCCCCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)F)CC(O)CO)c2ccc(O)cc12
InChIInChI=1S/C35H45F9N2O4/c1-24-29-21-27(49)15-16-30(29)46(31(24)25-11-13-26(48)14-12-25)20-10-5-2-4-8-18-45(22-28(50)23-47)19-9-6-3-7-17-32(36,37)33(38,39)34(40,41)35(42,43)44/h11-16,21,28,47-50H,2-10,17-20,22-23H2,1H3
InChIKeyMRMIRLQQICUPPS-UHFFFAOYSA-N
MW728.74 g/mol
LogP9.05
Rot. Bonds21

About 3-[7-[5-hydroxy-2-(4-hydroxyphenyl)-3-methylindol-1-yl]heptyl-(7,7,8,8,9,9,10,10,10-nonafluorodecyl)amino]propane-1,2-diol

3-[7-[5-hydroxy-2-(4-hydroxyphenyl)-3-methylindol-1-yl]heptyl-(7,7,8,8,9,9,10,10,10-nonafluorodecyl)amino]propane-1,2-diol (PubChem CID 10212398) has the molecular formula C35H45F9N2O4 and a molecular weight of 728.74 g/mol. Its IUPAC name is 3-[7-[5-hydroxy-2-(4-hydroxyphenyl)-3-methylindol-1-yl]heptyl-(7,7,8,8,9,9,10,10,10-nonafluorodecyl)amino]propane-1,2-diol.

Molecular Properties

Compound Name3-[7-[5-hydroxy-2-(4-hydroxyphenyl)-3-methylindol-1-yl]heptyl-(7,7,8,8,9,9,10,10,10-nonafluorodecyl)amino]propane-1,2-diol
PubChem CID10212398
Molecular FormulaC35H45F9N2O4
Molecular Weight728.74 g/mol
Exact Mass728.32
IUPAC Name3-[7-[5-hydroxy-2-(4-hydroxyphenyl)-3-methylindol-1-yl]heptyl-(7,7,8,8,9,9,10,10,10-nonafluorodecyl)amino]propane-1,2-diol
SMILESCc1c(-c2ccc(O)cc2)n(CCCCCCCN(CCCCCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)F)CC(O)CO)c2ccc(O)cc12
InChIInChI=1S/C35H45F9N2O4/c1-24-29-21-27(49)15-16-30(29)46(31(24)25-11-13-26(48)14-12-25)20-10-5-2-4-8-18-45(22-28(50)23-47)19-9-6-3-7-17-32(36,37)33(38,39)34(40,41)35(42,43)44/h11-16,21,28,47-50H,2-10,17-20,22-23H2,1H3
InChIKeyMRMIRLQQICUPPS-UHFFFAOYSA-N
XLogP9.05
TPSA89.09 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds21
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500728.74
LogP ≤ 59.05
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 3-[7-[5-hydroxy-2-(4-hydroxyphenyl)-3-methylindol-1-yl]heptyl-(7,7,8,8,9,9,10,10,10-nonafluorodecyl)amino]propane-1,2-diol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-[7-[5-hydroxy-2-(4-hydroxyphenyl)-3-methylindol-1-yl]heptyl-(7,7,8,8,9,9,10,10,10-nonafluorodecyl)amino]propane-1,2-diol?
The IUPAC name of 3-[7-[5-hydroxy-2-(4-hydroxyphenyl)-3-methylindol-1-yl]heptyl-(7,7,8,8,9,9,10,10,10-nonafluorodecyl)amino]propane-1,2-diol (CID 10212398) is 3-[7-[5-hydroxy-2-(4-hydroxyphenyl)-3-methylindol-1-yl]heptyl-(7,7,8,8,9,9,10,10,10-nonafluorodecyl)amino]propane-1,2-diol.
What is the SMILES notation for 3-[7-[5-hydroxy-2-(4-hydroxyphenyl)-3-methylindol-1-yl]heptyl-(7,7,8,8,9,9,10,10,10-nonafluorodecyl)amino]propane-1,2-diol?
The canonical SMILES for 3-[7-[5-hydroxy-2-(4-hydroxyphenyl)-3-methylindol-1-yl]heptyl-(7,7,8,8,9,9,10,10,10-nonafluorodecyl)amino]propane-1,2-diol is Cc1c(-c2ccc(O)cc2)n(CCCCCCCN(CCCCCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)F)CC(O)CO)c2ccc(O)cc12.
What is the InChIKey of 3-[7-[5-hydroxy-2-(4-hydroxyphenyl)-3-methylindol-1-yl]heptyl-(7,7,8,8,9,9,10,10,10-nonafluorodecyl)amino]propane-1,2-diol?
The InChIKey is MRMIRLQQICUPPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H45F9N2O4/c1-24-29-21-27(49)15-16-30(29)46(31(24)25-11-13-26(48)14-12-25)20-10-5-2-4-8-18-45(22-28(50)23-47)19-9-6-3-7-17-32(36,37)33(38,39)34(40,41)35(42,43)44/h11-16,21,28,47-50H,2-10,17-20,22-23H2,1H3.
What are the key properties of 3-[7-[5-hydroxy-2-(4-hydroxyphenyl)-3-methylindol-1-yl]heptyl-(7,7,8,8,9,9,10,10,10-nonafluorodecyl)amino]propane-1,2-diol?
3-[7-[5-hydroxy-2-(4-hydroxyphenyl)-3-methylindol-1-yl]heptyl-(7,7,8,8,9,9,10,10,10-nonafluorodecyl)amino]propane-1,2-diol has a molecular weight of 728.74 g/mol, XLogP of 9.05, 21 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[7-[5-hydroxy-2-(4-hydroxyphenyl)-3-methylindol-1-yl]heptyl-(7,7,8,8,9,9,10,10,10-nonafluorodecyl)amino]propane-1,2-diol is sourced from PubChem (CID 10212398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).