3-[[4-[cyclopropylmethyl(propyl)amino]-3-fluorophenyl]iminomethyl]-6-fluoro-1H-indol-2-ol

C22H23F2N3O — CID 135605206

IUPAC3-[[4-[cyclopropylmethyl(propyl)amino]-3-fluorophenyl]iminomethyl]-6-fluoro-1H-indol-2-ol
SMILESCCCN(CC1CC1)c1ccc(/N=C/c2c(O)[nH]c3cc(F)ccc23)cc1F
InChIInChI=1S/C22H23F2N3O/c1-2-9-27(13-14-3-4-14)21-8-6-16(11-19(21)24)25-12-18-17-7-5-15(23)10-20(17)26-22(18)28/h5-8,10-12,14,26,28H,2-4,9,13H2,1H3/b25-12+
InChIKeyRFDYFACWKFCQNN-BRJLIKDPSA-N
MW383.44 g/mol
LogP5.53
Rot. Bonds7

About 3-[[4-[cyclopropylmethyl(propyl)amino]-3-fluorophenyl]iminomethyl]-6-fluoro-1H-indol-2-ol

3-[[4-[cyclopropylmethyl(propyl)amino]-3-fluorophenyl]iminomethyl]-6-fluoro-1H-indol-2-ol (PubChem CID 135605206) has the molecular formula C22H23F2N3O and a molecular weight of 383.44 g/mol. Its IUPAC name is 3-[[4-[cyclopropylmethyl(propyl)amino]-3-fluorophenyl]iminomethyl]-6-fluoro-1H-indol-2-ol.

Molecular Properties

Compound Name3-[[4-[cyclopropylmethyl(propyl)amino]-3-fluorophenyl]iminomethyl]-6-fluoro-1H-indol-2-ol
PubChem CID135605206
Molecular FormulaC22H23F2N3O
Molecular Weight383.44 g/mol
Exact Mass383.18
IUPAC Name3-[[4-[cyclopropylmethyl(propyl)amino]-3-fluorophenyl]iminomethyl]-6-fluoro-1H-indol-2-ol
SMILESCCCN(CC1CC1)c1ccc(/N=C/c2c(O)[nH]c3cc(F)ccc23)cc1F
InChIInChI=1S/C22H23F2N3O/c1-2-9-27(13-14-3-4-14)21-8-6-16(11-19(21)24)25-12-18-17-7-5-15(23)10-20(17)26-22(18)28/h5-8,10-12,14,26,28H,2-4,9,13H2,1H3/b25-12+
InChIKeyRFDYFACWKFCQNN-BRJLIKDPSA-N
XLogP5.53
TPSA51.62 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500383.44
LogP ≤ 55.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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 3-[[4-[cyclopropylmethyl(propyl)amino]-3-fluorophenyl]iminomethyl]-6-fluoro-1H-indol-2-ol?
The IUPAC name of 3-[[4-[cyclopropylmethyl(propyl)amino]-3-fluorophenyl]iminomethyl]-6-fluoro-1H-indol-2-ol (CID 135605206) is 3-[[4-[cyclopropylmethyl(propyl)amino]-3-fluorophenyl]iminomethyl]-6-fluoro-1H-indol-2-ol.
What is the SMILES notation for 3-[[4-[cyclopropylmethyl(propyl)amino]-3-fluorophenyl]iminomethyl]-6-fluoro-1H-indol-2-ol?
The canonical SMILES for 3-[[4-[cyclopropylmethyl(propyl)amino]-3-fluorophenyl]iminomethyl]-6-fluoro-1H-indol-2-ol is CCCN(CC1CC1)c1ccc(/N=C/c2c(O)[nH]c3cc(F)ccc23)cc1F.
What is the InChIKey of 3-[[4-[cyclopropylmethyl(propyl)amino]-3-fluorophenyl]iminomethyl]-6-fluoro-1H-indol-2-ol?
The InChIKey is RFDYFACWKFCQNN-BRJLIKDPSA-N. The full InChI is InChI=1S/C22H23F2N3O/c1-2-9-27(13-14-3-4-14)21-8-6-16(11-19(21)24)25-12-18-17-7-5-15(23)10-20(17)26-22(18)28/h5-8,10-12,14,26,28H,2-4,9,13H2,1H3/b25-12+.
What are the key properties of 3-[[4-[cyclopropylmethyl(propyl)amino]-3-fluorophenyl]iminomethyl]-6-fluoro-1H-indol-2-ol?
3-[[4-[cyclopropylmethyl(propyl)amino]-3-fluorophenyl]iminomethyl]-6-fluoro-1H-indol-2-ol has a molecular weight of 383.44 g/mol, XLogP of 5.53, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-[cyclopropylmethyl(propyl)amino]-3-fluorophenyl]iminomethyl]-6-fluoro-1H-indol-2-ol is sourced from PubChem (CID 135605206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).