(4-fluorophenyl)methyl 4-[(dimethylamino)methyl]-5-hydroxy-2-methyl-1H-indole-3-carboxylate

C20H21FN2O3 — CID 54079579

IUPAC(4-fluorophenyl)methyl 4-[(dimethylamino)methyl]-5-hydroxy-2-methyl-1H-indole-3-carboxylate
SMILESCc1[nH]c2ccc(O)c(CN(C)C)c2c1C(=O)OCc1ccc(F)cc1
InChIInChI=1S/C20H21FN2O3/c1-12-18(20(25)26-11-13-4-6-14(21)7-5-13)19-15(10-23(2)3)17(24)9-8-16(19)22-12/h4-9,22,24H,10-11H2,1-3H3
InChIKeyMMDIPIIUCZVWMS-UHFFFAOYSA-N
MW356.40 g/mol
LogP3.74
Rot. Bonds5

About (4-fluorophenyl)methyl 4-[(dimethylamino)methyl]-5-hydroxy-2-methyl-1H-indole-3-carboxylate

(4-fluorophenyl)methyl 4-[(dimethylamino)methyl]-5-hydroxy-2-methyl-1H-indole-3-carboxylate (PubChem CID 54079579) has the molecular formula C20H21FN2O3 and a molecular weight of 356.40 g/mol. Its IUPAC name is (4-fluorophenyl)methyl 4-[(dimethylamino)methyl]-5-hydroxy-2-methyl-1H-indole-3-carboxylate.

Molecular Properties

Compound Name(4-fluorophenyl)methyl 4-[(dimethylamino)methyl]-5-hydroxy-2-methyl-1H-indole-3-carboxylate
PubChem CID54079579
Molecular FormulaC20H21FN2O3
Molecular Weight356.40 g/mol
Exact Mass356.15
IUPAC Name(4-fluorophenyl)methyl 4-[(dimethylamino)methyl]-5-hydroxy-2-methyl-1H-indole-3-carboxylate
SMILESCc1[nH]c2ccc(O)c(CN(C)C)c2c1C(=O)OCc1ccc(F)cc1
InChIInChI=1S/C20H21FN2O3/c1-12-18(20(25)26-11-13-4-6-14(21)7-5-13)19-15(10-23(2)3)17(24)9-8-16(19)22-12/h4-9,22,24H,10-11H2,1-3H3
InChIKeyMMDIPIIUCZVWMS-UHFFFAOYSA-N
XLogP3.74
TPSA65.56 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.40
LogP ≤ 53.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

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Related Compounds

N-benzyl-4-[(dimethylamino)methyl]-5-hydroxy-2-methyl-1H-indole-3-carboxamide
CID 70199870
benzyl 6-chloro-4-[(dimethylamino)methyl]-5-hydroxy-2,7-dimethyl-1H-indole-3-carboxylate
CID 163630390
methyl 4-benzyl-5-hydroxy-2-methyl-1H-indole-3-carboxylate
CID 70166553
ethyl 4,6-bis[(dimethylamino)methyl]-5-hydroxy-2-methyl-1H-indole-3-carboxylate;dihydrochloride
CID 13181226
ethyl 6-[(dimethylamino)methyl]-5-hydroxy-2-methyl-1H-indole-3-carboxylate;hydrochloride
CID 134108985
ethyl 4-[(dimethylamino)methyl]-5-hydroxy-6-methoxy-2-methyl-1H-indole-3-carboxylate;hydrochloride
CID 134117987
(4-fluorophenyl)methyl 2-hydroxy-4-methylbenzoate
CID 7290825
ethyl 1-cyclopropyl-4-[(dimethylamino)methyl]-2-[(4-fluorophenyl)sulfanylmethyl]-5-hydroxyindole-3-carboxylate
CID 59820757
benzyl 7-(hydroxymethyl)-2-methyl-3,7,8,9-tetrahydropyrano[3,2-e]indole-1-carboxylate
CID 23393888
benzyl 2-methyl-5-(pentafluoro-λ6-sulfanyl)-1H-indole-3-carboxylate
CID 132566613
(4-fluorophenyl)methyl acetate
CID 14793785
4-O-ethyl 2-O-[2-[(4-fluorophenyl)methyl-methylamino]-2-oxoethyl] 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate
CID 7634489

Frequently Asked Questions

What is the IUPAC name of (4-fluorophenyl)methyl 4-[(dimethylamino)methyl]-5-hydroxy-2-methyl-1H-indole-3-carboxylate?
The IUPAC name of (4-fluorophenyl)methyl 4-[(dimethylamino)methyl]-5-hydroxy-2-methyl-1H-indole-3-carboxylate (CID 54079579) is (4-fluorophenyl)methyl 4-[(dimethylamino)methyl]-5-hydroxy-2-methyl-1H-indole-3-carboxylate.
What is the SMILES notation for (4-fluorophenyl)methyl 4-[(dimethylamino)methyl]-5-hydroxy-2-methyl-1H-indole-3-carboxylate?
The canonical SMILES for (4-fluorophenyl)methyl 4-[(dimethylamino)methyl]-5-hydroxy-2-methyl-1H-indole-3-carboxylate is Cc1[nH]c2ccc(O)c(CN(C)C)c2c1C(=O)OCc1ccc(F)cc1.
What is the InChIKey of (4-fluorophenyl)methyl 4-[(dimethylamino)methyl]-5-hydroxy-2-methyl-1H-indole-3-carboxylate?
The InChIKey is MMDIPIIUCZVWMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21FN2O3/c1-12-18(20(25)26-11-13-4-6-14(21)7-5-13)19-15(10-23(2)3)17(24)9-8-16(19)22-12/h4-9,22,24H,10-11H2,1-3H3.
What are the key properties of (4-fluorophenyl)methyl 4-[(dimethylamino)methyl]-5-hydroxy-2-methyl-1H-indole-3-carboxylate?
(4-fluorophenyl)methyl 4-[(dimethylamino)methyl]-5-hydroxy-2-methyl-1H-indole-3-carboxylate has a molecular weight of 356.40 g/mol, XLogP of 3.74, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-fluorophenyl)methyl 4-[(dimethylamino)methyl]-5-hydroxy-2-methyl-1H-indole-3-carboxylate is sourced from PubChem (CID 54079579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).