N-[(5-fluoro-3-pyridinyl)methyl]-6-(2-methylpropoxy)-2-propan-2-yl-1-(pyridin-2-ylmethyl)indole-3-carboxamide

C28H31FN4O2 — CID 59762421

IUPACN-[(5-fluoro-3-pyridinyl)methyl]-6-(2-methylpropoxy)-2-propan-2-yl-1-(pyridin-2-ylmethyl)indole-3-carboxamide
SMILESCC(C)COc1ccc2c(C(=O)NCc3cncc(F)c3)c(C(C)C)n(Cc3ccccn3)c2c1
InChIInChI=1S/C28H31FN4O2/c1-18(2)17-35-23-8-9-24-25(12-23)33(16-22-7-5-6-10-31-22)27(19(3)4)26(24)28(34)32-14-20-11-21(29)15-30-13-20/h5-13,15,18-19H,14,16-17H2,1-4H3,(H,32,34)
InChIKeyOKUSQUAAMZYKFW-UHFFFAOYSA-N
MW474.58 g/mol
LogP5.71
Rot. Bonds9

About N-[(5-fluoro-3-pyridinyl)methyl]-6-(2-methylpropoxy)-2-propan-2-yl-1-(pyridin-2-ylmethyl)indole-3-carboxamide

N-[(5-fluoro-3-pyridinyl)methyl]-6-(2-methylpropoxy)-2-propan-2-yl-1-(pyridin-2-ylmethyl)indole-3-carboxamide (PubChem CID 59762421) has the molecular formula C28H31FN4O2 and a molecular weight of 474.58 g/mol. Its IUPAC name is N-[(5-fluoro-3-pyridinyl)methyl]-6-(2-methylpropoxy)-2-propan-2-yl-1-(pyridin-2-ylmethyl)indole-3-carboxamide.

Molecular Properties

Compound NameN-[(5-fluoro-3-pyridinyl)methyl]-6-(2-methylpropoxy)-2-propan-2-yl-1-(pyridin-2-ylmethyl)indole-3-carboxamide
PubChem CID59762421
Molecular FormulaC28H31FN4O2
Molecular Weight474.58 g/mol
Exact Mass474.24
IUPAC NameN-[(5-fluoro-3-pyridinyl)methyl]-6-(2-methylpropoxy)-2-propan-2-yl-1-(pyridin-2-ylmethyl)indole-3-carboxamide
SMILESCC(C)COc1ccc2c(C(=O)NCc3cncc(F)c3)c(C(C)C)n(Cc3ccccn3)c2c1
InChIInChI=1S/C28H31FN4O2/c1-18(2)17-35-23-8-9-24-25(12-23)33(16-22-7-5-6-10-31-22)27(19(3)4)26(24)28(34)32-14-20-11-21(29)15-30-13-20/h5-13,15,18-19H,14,16-17H2,1-4H3,(H,32,34)
InChIKeyOKUSQUAAMZYKFW-UHFFFAOYSA-N
XLogP5.71
TPSA69.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.58
LogP ≤ 55.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[(5-fluoro-3-pyridinyl)methyl]-6-(2-methylpropoxy)-2-propan-2-yl-1-(pyridin-2-ylmethyl)indole-3-carboxamide?
The IUPAC name of N-[(5-fluoro-3-pyridinyl)methyl]-6-(2-methylpropoxy)-2-propan-2-yl-1-(pyridin-2-ylmethyl)indole-3-carboxamide (CID 59762421) is N-[(5-fluoro-3-pyridinyl)methyl]-6-(2-methylpropoxy)-2-propan-2-yl-1-(pyridin-2-ylmethyl)indole-3-carboxamide.
What is the SMILES notation for N-[(5-fluoro-3-pyridinyl)methyl]-6-(2-methylpropoxy)-2-propan-2-yl-1-(pyridin-2-ylmethyl)indole-3-carboxamide?
The canonical SMILES for N-[(5-fluoro-3-pyridinyl)methyl]-6-(2-methylpropoxy)-2-propan-2-yl-1-(pyridin-2-ylmethyl)indole-3-carboxamide is CC(C)COc1ccc2c(C(=O)NCc3cncc(F)c3)c(C(C)C)n(Cc3ccccn3)c2c1.
What is the InChIKey of N-[(5-fluoro-3-pyridinyl)methyl]-6-(2-methylpropoxy)-2-propan-2-yl-1-(pyridin-2-ylmethyl)indole-3-carboxamide?
The InChIKey is OKUSQUAAMZYKFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31FN4O2/c1-18(2)17-35-23-8-9-24-25(12-23)33(16-22-7-5-6-10-31-22)27(19(3)4)26(24)28(34)32-14-20-11-21(29)15-30-13-20/h5-13,15,18-19H,14,16-17H2,1-4H3,(H,32,34).
What are the key properties of N-[(5-fluoro-3-pyridinyl)methyl]-6-(2-methylpropoxy)-2-propan-2-yl-1-(pyridin-2-ylmethyl)indole-3-carboxamide?
N-[(5-fluoro-3-pyridinyl)methyl]-6-(2-methylpropoxy)-2-propan-2-yl-1-(pyridin-2-ylmethyl)indole-3-carboxamide has a molecular weight of 474.58 g/mol, XLogP of 5.71, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5-fluoro-3-pyridinyl)methyl]-6-(2-methylpropoxy)-2-propan-2-yl-1-(pyridin-2-ylmethyl)indole-3-carboxamide is sourced from PubChem (CID 59762421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).