methyl (6R)-9-[(3-fluorophenyl)methyl]-6-(2-methylpropanoylamino)-5,6,7,8-tetrahydrocarbazole-3-carboxylate

C25H27FN2O3 — CID 57431679

IUPACmethyl (6R)-9-[(3-fluorophenyl)methyl]-6-(2-methylpropanoylamino)-5,6,7,8-tetrahydrocarbazole-3-carboxylate
SMILESCOC(=O)c1ccc2c(c1)c1c(n2Cc2cccc(F)c2)CC[C@@H](NC(=O)C(C)C)C1
InChIInChI=1S/C25H27FN2O3/c1-15(2)24(29)27-19-8-10-23-21(13-19)20-12-17(25(30)31-3)7-9-22(20)28(23)14-16-5-4-6-18(26)11-16/h4-7,9,11-12,15,19H,8,10,13-14H2,1-3H3,(H,27,29)/t19-/m1/s1
InChIKeyUPWDJXZQYTUDMX-LJQANCHMSA-N
MW422.50 g/mol
LogP4.24
Rot. Bonds5

About methyl (6R)-9-[(3-fluorophenyl)methyl]-6-(2-methylpropanoylamino)-5,6,7,8-tetrahydrocarbazole-3-carboxylate

methyl (6R)-9-[(3-fluorophenyl)methyl]-6-(2-methylpropanoylamino)-5,6,7,8-tetrahydrocarbazole-3-carboxylate (PubChem CID 57431679) has the molecular formula C25H27FN2O3 and a molecular weight of 422.50 g/mol. Its IUPAC name is methyl (6R)-9-[(3-fluorophenyl)methyl]-6-(2-methylpropanoylamino)-5,6,7,8-tetrahydrocarbazole-3-carboxylate.

Molecular Properties

Compound Namemethyl (6R)-9-[(3-fluorophenyl)methyl]-6-(2-methylpropanoylamino)-5,6,7,8-tetrahydrocarbazole-3-carboxylate
PubChem CID57431679
Molecular FormulaC25H27FN2O3
Molecular Weight422.50 g/mol
Exact Mass422.20
IUPAC Namemethyl (6R)-9-[(3-fluorophenyl)methyl]-6-(2-methylpropanoylamino)-5,6,7,8-tetrahydrocarbazole-3-carboxylate
SMILESCOC(=O)c1ccc2c(c1)c1c(n2Cc2cccc(F)c2)CC[C@@H](NC(=O)C(C)C)C1
InChIInChI=1S/C25H27FN2O3/c1-15(2)24(29)27-19-8-10-23-21(13-19)20-12-17(25(30)31-3)7-9-22(20)28(23)14-16-5-4-6-18(26)11-16/h4-7,9,11-12,15,19H,8,10,13-14H2,1-3H3,(H,27,29)/t19-/m1/s1
InChIKeyUPWDJXZQYTUDMX-LJQANCHMSA-N
XLogP4.24
TPSA60.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.50
LogP ≤ 54.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl (6R)-9-[(3-fluorophenyl)methyl]-6-(2-methylpropanoylamino)-5,6,7,8-tetrahydrocarbazole-3-carboxylate?
The IUPAC name of methyl (6R)-9-[(3-fluorophenyl)methyl]-6-(2-methylpropanoylamino)-5,6,7,8-tetrahydrocarbazole-3-carboxylate (CID 57431679) is methyl (6R)-9-[(3-fluorophenyl)methyl]-6-(2-methylpropanoylamino)-5,6,7,8-tetrahydrocarbazole-3-carboxylate.
What is the SMILES notation for methyl (6R)-9-[(3-fluorophenyl)methyl]-6-(2-methylpropanoylamino)-5,6,7,8-tetrahydrocarbazole-3-carboxylate?
The canonical SMILES for methyl (6R)-9-[(3-fluorophenyl)methyl]-6-(2-methylpropanoylamino)-5,6,7,8-tetrahydrocarbazole-3-carboxylate is COC(=O)c1ccc2c(c1)c1c(n2Cc2cccc(F)c2)CC[C@@H](NC(=O)C(C)C)C1.
What is the InChIKey of methyl (6R)-9-[(3-fluorophenyl)methyl]-6-(2-methylpropanoylamino)-5,6,7,8-tetrahydrocarbazole-3-carboxylate?
The InChIKey is UPWDJXZQYTUDMX-LJQANCHMSA-N. The full InChI is InChI=1S/C25H27FN2O3/c1-15(2)24(29)27-19-8-10-23-21(13-19)20-12-17(25(30)31-3)7-9-22(20)28(23)14-16-5-4-6-18(26)11-16/h4-7,9,11-12,15,19H,8,10,13-14H2,1-3H3,(H,27,29)/t19-/m1/s1.
What are the key properties of methyl (6R)-9-[(3-fluorophenyl)methyl]-6-(2-methylpropanoylamino)-5,6,7,8-tetrahydrocarbazole-3-carboxylate?
methyl (6R)-9-[(3-fluorophenyl)methyl]-6-(2-methylpropanoylamino)-5,6,7,8-tetrahydrocarbazole-3-carboxylate has a molecular weight of 422.50 g/mol, XLogP of 4.24, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (6R)-9-[(3-fluorophenyl)methyl]-6-(2-methylpropanoylamino)-5,6,7,8-tetrahydrocarbazole-3-carboxylate is sourced from PubChem (CID 57431679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).