2-acetyl-N-[(3,4-difluorophenyl)methyl]-6-propan-2-yloxy-1-(pyridin-2-ylmethyl)indole-3-carboxamide

C27H25F2N3O3 — CID 59762348

IUPAC2-acetyl-N-[(3,4-difluorophenyl)methyl]-6-propan-2-yloxy-1-(pyridin-2-ylmethyl)indole-3-carboxamide
SMILESCC(=O)c1c(C(=O)NCc2ccc(F)c(F)c2)c2ccc(OC(C)C)cc2n1Cc1ccccn1
InChIInChI=1S/C27H25F2N3O3/c1-16(2)35-20-8-9-21-24(13-20)32(15-19-6-4-5-11-30-19)26(17(3)33)25(21)27(34)31-14-18-7-10-22(28)23(29)12-18/h4-13,16H,14-15H2,1-3H3,(H,31,34)
InChIKeyWPTNUVTVPUFEDI-UHFFFAOYSA-N
MW477.51 g/mol
LogP5.28
Rot. Bonds8

About 2-acetyl-N-[(3,4-difluorophenyl)methyl]-6-propan-2-yloxy-1-(pyridin-2-ylmethyl)indole-3-carboxamide

2-acetyl-N-[(3,4-difluorophenyl)methyl]-6-propan-2-yloxy-1-(pyridin-2-ylmethyl)indole-3-carboxamide (PubChem CID 59762348) has the molecular formula C27H25F2N3O3 and a molecular weight of 477.51 g/mol. Its IUPAC name is 2-acetyl-N-[(3,4-difluorophenyl)methyl]-6-propan-2-yloxy-1-(pyridin-2-ylmethyl)indole-3-carboxamide.

Molecular Properties

Compound Name2-acetyl-N-[(3,4-difluorophenyl)methyl]-6-propan-2-yloxy-1-(pyridin-2-ylmethyl)indole-3-carboxamide
PubChem CID59762348
Molecular FormulaC27H25F2N3O3
Molecular Weight477.51 g/mol
Exact Mass477.19
IUPAC Name2-acetyl-N-[(3,4-difluorophenyl)methyl]-6-propan-2-yloxy-1-(pyridin-2-ylmethyl)indole-3-carboxamide
SMILESCC(=O)c1c(C(=O)NCc2ccc(F)c(F)c2)c2ccc(OC(C)C)cc2n1Cc1ccccn1
InChIInChI=1S/C27H25F2N3O3/c1-16(2)35-20-8-9-21-24(13-20)32(15-19-6-4-5-11-30-19)26(17(3)33)25(21)27(34)31-14-18-7-10-22(28)23(29)12-18/h4-13,16H,14-15H2,1-3H3,(H,31,34)
InChIKeyWPTNUVTVPUFEDI-UHFFFAOYSA-N
XLogP5.28
TPSA73.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500477.51
LogP ≤ 55.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-acetyl-N-[(3,4-difluorophenyl)methyl]-6-propan-2-yloxy-1-(pyridin-2-ylmethyl)indole-3-carboxamide?
The IUPAC name of 2-acetyl-N-[(3,4-difluorophenyl)methyl]-6-propan-2-yloxy-1-(pyridin-2-ylmethyl)indole-3-carboxamide (CID 59762348) is 2-acetyl-N-[(3,4-difluorophenyl)methyl]-6-propan-2-yloxy-1-(pyridin-2-ylmethyl)indole-3-carboxamide.
What is the SMILES notation for 2-acetyl-N-[(3,4-difluorophenyl)methyl]-6-propan-2-yloxy-1-(pyridin-2-ylmethyl)indole-3-carboxamide?
The canonical SMILES for 2-acetyl-N-[(3,4-difluorophenyl)methyl]-6-propan-2-yloxy-1-(pyridin-2-ylmethyl)indole-3-carboxamide is CC(=O)c1c(C(=O)NCc2ccc(F)c(F)c2)c2ccc(OC(C)C)cc2n1Cc1ccccn1.
What is the InChIKey of 2-acetyl-N-[(3,4-difluorophenyl)methyl]-6-propan-2-yloxy-1-(pyridin-2-ylmethyl)indole-3-carboxamide?
The InChIKey is WPTNUVTVPUFEDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25F2N3O3/c1-16(2)35-20-8-9-21-24(13-20)32(15-19-6-4-5-11-30-19)26(17(3)33)25(21)27(34)31-14-18-7-10-22(28)23(29)12-18/h4-13,16H,14-15H2,1-3H3,(H,31,34).
What are the key properties of 2-acetyl-N-[(3,4-difluorophenyl)methyl]-6-propan-2-yloxy-1-(pyridin-2-ylmethyl)indole-3-carboxamide?
2-acetyl-N-[(3,4-difluorophenyl)methyl]-6-propan-2-yloxy-1-(pyridin-2-ylmethyl)indole-3-carboxamide has a molecular weight of 477.51 g/mol, XLogP of 5.28, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-acetyl-N-[(3,4-difluorophenyl)methyl]-6-propan-2-yloxy-1-(pyridin-2-ylmethyl)indole-3-carboxamide is sourced from PubChem (CID 59762348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).