3-[(3,5-difluorophenyl)methylcarbamoyl]-4-ethyl-2-propan-2-yl-1-(pyridin-2-ylmethyl)indole-6-carboxylic acid

C28H27F2N3O3 — CID 69228253

IUPAC3-[(3,5-difluorophenyl)methylcarbamoyl]-4-ethyl-2-propan-2-yl-1-(pyridin-2-ylmethyl)indole-6-carboxylic acid
SMILESCCc1cc(C(=O)O)cc2c1c(C(=O)NCc1cc(F)cc(F)c1)c(C(C)C)n2Cc1ccccn1
InChIInChI=1S/C28H27F2N3O3/c1-4-18-11-19(28(35)36)12-23-24(18)25(27(34)32-14-17-9-20(29)13-21(30)10-17)26(16(2)3)33(23)15-22-7-5-6-8-31-22/h5-13,16H,4,14-15H2,1-3H3,(H,32,34)(H,35,36)
InChIKeyDBBLHDKETFEIJQ-UHFFFAOYSA-N
MW491.54 g/mol
LogP5.68
Rot. Bonds8

About 3-[(3,5-difluorophenyl)methylcarbamoyl]-4-ethyl-2-propan-2-yl-1-(pyridin-2-ylmethyl)indole-6-carboxylic acid

3-[(3,5-difluorophenyl)methylcarbamoyl]-4-ethyl-2-propan-2-yl-1-(pyridin-2-ylmethyl)indole-6-carboxylic acid (PubChem CID 69228253) has the molecular formula C28H27F2N3O3 and a molecular weight of 491.54 g/mol. Its IUPAC name is 3-[(3,5-difluorophenyl)methylcarbamoyl]-4-ethyl-2-propan-2-yl-1-(pyridin-2-ylmethyl)indole-6-carboxylic acid.

Molecular Properties

Compound Name3-[(3,5-difluorophenyl)methylcarbamoyl]-4-ethyl-2-propan-2-yl-1-(pyridin-2-ylmethyl)indole-6-carboxylic acid
PubChem CID69228253
Molecular FormulaC28H27F2N3O3
Molecular Weight491.54 g/mol
Exact Mass491.20
IUPAC Name3-[(3,5-difluorophenyl)methylcarbamoyl]-4-ethyl-2-propan-2-yl-1-(pyridin-2-ylmethyl)indole-6-carboxylic acid
SMILESCCc1cc(C(=O)O)cc2c1c(C(=O)NCc1cc(F)cc(F)c1)c(C(C)C)n2Cc1ccccn1
InChIInChI=1S/C28H27F2N3O3/c1-4-18-11-19(28(35)36)12-23-24(18)25(27(34)32-14-17-9-20(29)13-21(30)10-17)26(16(2)3)33(23)15-22-7-5-6-8-31-22/h5-13,16H,4,14-15H2,1-3H3,(H,32,34)(H,35,36)
InChIKeyDBBLHDKETFEIJQ-UHFFFAOYSA-N
XLogP5.68
TPSA84.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500491.54
LogP ≤ 55.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-[(3,4-difluorophenyl)methylcarbamoyl]-4-ethyl-2-propan-2-yl-1-(pyridin-3-ylmethyl)indole-6-carboxylic acid
CID 69228906
ethyl 3-[(5-fluoro-3-pyridinyl)methylcarbamoyl]-2-propan-2-yl-1-(pyridin-2-ylmethyl)indole-6-carboxylate
CID 59762299
ethyl 3-[(4-ethyl-3-fluorophenyl)methylcarbamoyl]-2-propan-2-yl-1-(pyridin-2-ylmethyl)indole-6-carboxylate;molecular hydrogen
CID 143866683
3-N-[(3,4-difluorophenyl)methyl]-6-N-(1-hydroxybutan-2-yl)-2-propan-2-yl-1-(pyridin-2-ylmethyl)indole-3,6-dicarboxamide
CID 69228327
3-N-[(3,4-difluorophenyl)methyl]-6-N-[(2S)-1-hydroxybutan-2-yl]-2-propan-2-yl-1-(pyridin-2-ylmethyl)indole-3,6-dicarboxamide
CID 69228325
6-cyclopentyloxy-N-[(5-fluoro-3-pyridinyl)methyl]-2-propan-2-yl-1-(pyridin-2-ylmethyl)indole-3-carboxamide
CID 59762430
N-[(3,4-difluorophenyl)methyl]-2-propan-2-yl-1-(pyridin-2-ylmethyl)-6-pyrrolidin-1-ylindole-3-carboxamide
CID 59762314
N-[(3,4-difluorophenyl)methyl]-5-methoxy-2-propan-2-yl-1-(pyridin-2-ylmethyl)pyrrolo[3,2-c]pyridin-5-ium-3-carboxamide
CID 91366528
N-[(3,4-difluorophenyl)methyl]-6-(methoxyiminomethyl)-2-propan-2-yl-1-(pyridin-2-ylmethyl)indole-3-carboxamide
CID 74959745
N-[(3,4-difluorophenyl)methyl]-2-propan-2-yl-6-(1H-pyrazol-5-yl)-1-(pyridin-2-ylmethyl)indole-3-carboxamide
CID 59762428
N-[(3,4-difluorophenyl)methyl]-5-hydroxy-2-propan-2-yl-1-(pyridin-2-ylmethyl)pyrrolo[2,3-b]pyridine-3-carboxamide
CID 44610499
6-(cyclopentylamino)-N-[(3,4-difluorophenyl)methyl]-2-propan-2-yl-1-(pyridin-2-ylmethyl)pyrrolo[2,3-b]pyridine-3-carboxamide
CID 44609727

Frequently Asked Questions

What is the IUPAC name of 3-[(3,5-difluorophenyl)methylcarbamoyl]-4-ethyl-2-propan-2-yl-1-(pyridin-2-ylmethyl)indole-6-carboxylic acid?
The IUPAC name of 3-[(3,5-difluorophenyl)methylcarbamoyl]-4-ethyl-2-propan-2-yl-1-(pyridin-2-ylmethyl)indole-6-carboxylic acid (CID 69228253) is 3-[(3,5-difluorophenyl)methylcarbamoyl]-4-ethyl-2-propan-2-yl-1-(pyridin-2-ylmethyl)indole-6-carboxylic acid.
What is the SMILES notation for 3-[(3,5-difluorophenyl)methylcarbamoyl]-4-ethyl-2-propan-2-yl-1-(pyridin-2-ylmethyl)indole-6-carboxylic acid?
The canonical SMILES for 3-[(3,5-difluorophenyl)methylcarbamoyl]-4-ethyl-2-propan-2-yl-1-(pyridin-2-ylmethyl)indole-6-carboxylic acid is CCc1cc(C(=O)O)cc2c1c(C(=O)NCc1cc(F)cc(F)c1)c(C(C)C)n2Cc1ccccn1.
What is the InChIKey of 3-[(3,5-difluorophenyl)methylcarbamoyl]-4-ethyl-2-propan-2-yl-1-(pyridin-2-ylmethyl)indole-6-carboxylic acid?
The InChIKey is DBBLHDKETFEIJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27F2N3O3/c1-4-18-11-19(28(35)36)12-23-24(18)25(27(34)32-14-17-9-20(29)13-21(30)10-17)26(16(2)3)33(23)15-22-7-5-6-8-31-22/h5-13,16H,4,14-15H2,1-3H3,(H,32,34)(H,35,36).
What are the key properties of 3-[(3,5-difluorophenyl)methylcarbamoyl]-4-ethyl-2-propan-2-yl-1-(pyridin-2-ylmethyl)indole-6-carboxylic acid?
3-[(3,5-difluorophenyl)methylcarbamoyl]-4-ethyl-2-propan-2-yl-1-(pyridin-2-ylmethyl)indole-6-carboxylic acid has a molecular weight of 491.54 g/mol, XLogP of 5.68, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3,5-difluorophenyl)methylcarbamoyl]-4-ethyl-2-propan-2-yl-1-(pyridin-2-ylmethyl)indole-6-carboxylic acid is sourced from PubChem (CID 69228253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).