methyl 5-cyclopropyl-2-[[1-[(3-fluorophenyl)methyl]-7-methylindol-5-yl]amino]benzoate

C27H25FN2O2 — CID 118464002

IUPACmethyl 5-cyclopropyl-2-[[1-[(3-fluorophenyl)methyl]-7-methylindol-5-yl]amino]benzoate
SMILESCOC(=O)c1cc(C2CC2)ccc1Nc1cc(C)c2c(ccn2Cc2cccc(F)c2)c1
InChIInChI=1S/C27H25FN2O2/c1-17-12-23(29-25-9-8-20(19-6-7-19)15-24(25)27(31)32-2)14-21-10-11-30(26(17)21)16-18-4-3-5-22(28)13-18/h3-5,8-15,19,29H,6-7,16H2,1-2H3
InChIKeyFNNFWBRTPIACJY-UHFFFAOYSA-N
MW428.51 g/mol
LogP6.54
Rot. Bonds6

About methyl 5-cyclopropyl-2-[[1-[(3-fluorophenyl)methyl]-7-methylindol-5-yl]amino]benzoate

methyl 5-cyclopropyl-2-[[1-[(3-fluorophenyl)methyl]-7-methylindol-5-yl]amino]benzoate (PubChem CID 118464002) has the molecular formula C27H25FN2O2 and a molecular weight of 428.51 g/mol. Its IUPAC name is methyl 5-cyclopropyl-2-[[1-[(3-fluorophenyl)methyl]-7-methylindol-5-yl]amino]benzoate.

Molecular Properties

Compound Namemethyl 5-cyclopropyl-2-[[1-[(3-fluorophenyl)methyl]-7-methylindol-5-yl]amino]benzoate
PubChem CID118464002
Molecular FormulaC27H25FN2O2
Molecular Weight428.51 g/mol
Exact Mass428.19
IUPAC Namemethyl 5-cyclopropyl-2-[[1-[(3-fluorophenyl)methyl]-7-methylindol-5-yl]amino]benzoate
SMILESCOC(=O)c1cc(C2CC2)ccc1Nc1cc(C)c2c(ccn2Cc2cccc(F)c2)c1
InChIInChI=1S/C27H25FN2O2/c1-17-12-23(29-25-9-8-20(19-6-7-19)15-24(25)27(31)32-2)14-21-10-11-30(26(17)21)16-18-4-3-5-22(28)13-18/h3-5,8-15,19,29H,6-7,16H2,1-2H3
InChIKeyFNNFWBRTPIACJY-UHFFFAOYSA-N
XLogP6.54
TPSA43.26 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500428.51
LogP ≤ 56.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 5-cyclopropyl-2-[[1-[(3-fluorophenyl)methyl]-7-methylindol-5-yl]amino]benzoate?
The IUPAC name of methyl 5-cyclopropyl-2-[[1-[(3-fluorophenyl)methyl]-7-methylindol-5-yl]amino]benzoate (CID 118464002) is methyl 5-cyclopropyl-2-[[1-[(3-fluorophenyl)methyl]-7-methylindol-5-yl]amino]benzoate.
What is the SMILES notation for methyl 5-cyclopropyl-2-[[1-[(3-fluorophenyl)methyl]-7-methylindol-5-yl]amino]benzoate?
The canonical SMILES for methyl 5-cyclopropyl-2-[[1-[(3-fluorophenyl)methyl]-7-methylindol-5-yl]amino]benzoate is COC(=O)c1cc(C2CC2)ccc1Nc1cc(C)c2c(ccn2Cc2cccc(F)c2)c1.
What is the InChIKey of methyl 5-cyclopropyl-2-[[1-[(3-fluorophenyl)methyl]-7-methylindol-5-yl]amino]benzoate?
The InChIKey is FNNFWBRTPIACJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25FN2O2/c1-17-12-23(29-25-9-8-20(19-6-7-19)15-24(25)27(31)32-2)14-21-10-11-30(26(17)21)16-18-4-3-5-22(28)13-18/h3-5,8-15,19,29H,6-7,16H2,1-2H3.
What are the key properties of methyl 5-cyclopropyl-2-[[1-[(3-fluorophenyl)methyl]-7-methylindol-5-yl]amino]benzoate?
methyl 5-cyclopropyl-2-[[1-[(3-fluorophenyl)methyl]-7-methylindol-5-yl]amino]benzoate has a molecular weight of 428.51 g/mol, XLogP of 6.54, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-cyclopropyl-2-[[1-[(3-fluorophenyl)methyl]-7-methylindol-5-yl]amino]benzoate is sourced from PubChem (CID 118464002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).