1-benzyl-3-N-[(3,4-difluorophenyl)methyl]-6-N-[(2R)-1-hydroxy-3-methoxypropan-2-yl]-2-propan-2-ylindole-3,6-dicarboxamide

C31H33F2N3O4 — CID 69225406

IUPAC1-benzyl-3-N-[(3,4-difluorophenyl)methyl]-6-N-[(2R)-1-hydroxy-3-methoxypropan-2-yl]-2-propan-2-ylindole-3,6-dicarboxamide
SMILESCOC[C@@H](CO)NC(=O)c1ccc2c(C(=O)NCc3ccc(F)c(F)c3)c(C(C)C)n(Cc3ccccc3)c2c1
InChIInChI=1S/C31H33F2N3O4/c1-19(2)29-28(31(39)34-15-21-9-12-25(32)26(33)13-21)24-11-10-22(30(38)35-23(17-37)18-40-3)14-27(24)36(29)16-20-7-5-4-6-8-20/h4-14,19,23,37H,15-18H2,1-3H3,(H,34,39)(H,35,38)/t23-/m1/s1
InChIKeyFZRUUBFIBOTTMQ-HSZRJFAPSA-N
MW549.62 g/mol
LogP4.76
Rot. Bonds11

About 1-benzyl-3-N-[(3,4-difluorophenyl)methyl]-6-N-[(2R)-1-hydroxy-3-methoxypropan-2-yl]-2-propan-2-ylindole-3,6-dicarboxamide

1-benzyl-3-N-[(3,4-difluorophenyl)methyl]-6-N-[(2R)-1-hydroxy-3-methoxypropan-2-yl]-2-propan-2-ylindole-3,6-dicarboxamide (PubChem CID 69225406) has the molecular formula C31H33F2N3O4 and a molecular weight of 549.62 g/mol. Its IUPAC name is 1-benzyl-3-N-[(3,4-difluorophenyl)methyl]-6-N-[(2R)-1-hydroxy-3-methoxypropan-2-yl]-2-propan-2-ylindole-3,6-dicarboxamide.

Molecular Properties

Compound Name1-benzyl-3-N-[(3,4-difluorophenyl)methyl]-6-N-[(2R)-1-hydroxy-3-methoxypropan-2-yl]-2-propan-2-ylindole-3,6-dicarboxamide
PubChem CID69225406
Molecular FormulaC31H33F2N3O4
Molecular Weight549.62 g/mol
Exact Mass549.24
IUPAC Name1-benzyl-3-N-[(3,4-difluorophenyl)methyl]-6-N-[(2R)-1-hydroxy-3-methoxypropan-2-yl]-2-propan-2-ylindole-3,6-dicarboxamide
SMILESCOC[C@@H](CO)NC(=O)c1ccc2c(C(=O)NCc3ccc(F)c(F)c3)c(C(C)C)n(Cc3ccccc3)c2c1
InChIInChI=1S/C31H33F2N3O4/c1-19(2)29-28(31(39)34-15-21-9-12-25(32)26(33)13-21)24-11-10-22(30(38)35-23(17-37)18-40-3)14-27(24)36(29)16-20-7-5-4-6-8-20/h4-14,19,23,37H,15-18H2,1-3H3,(H,34,39)(H,35,38)/t23-/m1/s1
InChIKeyFZRUUBFIBOTTMQ-HSZRJFAPSA-N
XLogP4.76
TPSA92.59 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500549.62
LogP ≤ 54.76
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 1-benzyl-3-N-[(3,4-difluorophenyl)methyl]-6-N-[(2R)-1-hydroxy-3-methoxypropan-2-yl]-2-propan-2-ylindole-3,6-dicarboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-benzyl-3-N-[(3,4-difluorophenyl)methyl]-6-N-[(2R)-1-hydroxy-3-methoxypropan-2-yl]-2-propan-2-ylindole-3,6-dicarboxamide?
The IUPAC name of 1-benzyl-3-N-[(3,4-difluorophenyl)methyl]-6-N-[(2R)-1-hydroxy-3-methoxypropan-2-yl]-2-propan-2-ylindole-3,6-dicarboxamide (CID 69225406) is 1-benzyl-3-N-[(3,4-difluorophenyl)methyl]-6-N-[(2R)-1-hydroxy-3-methoxypropan-2-yl]-2-propan-2-ylindole-3,6-dicarboxamide.
What is the SMILES notation for 1-benzyl-3-N-[(3,4-difluorophenyl)methyl]-6-N-[(2R)-1-hydroxy-3-methoxypropan-2-yl]-2-propan-2-ylindole-3,6-dicarboxamide?
The canonical SMILES for 1-benzyl-3-N-[(3,4-difluorophenyl)methyl]-6-N-[(2R)-1-hydroxy-3-methoxypropan-2-yl]-2-propan-2-ylindole-3,6-dicarboxamide is COC[C@@H](CO)NC(=O)c1ccc2c(C(=O)NCc3ccc(F)c(F)c3)c(C(C)C)n(Cc3ccccc3)c2c1.
What is the InChIKey of 1-benzyl-3-N-[(3,4-difluorophenyl)methyl]-6-N-[(2R)-1-hydroxy-3-methoxypropan-2-yl]-2-propan-2-ylindole-3,6-dicarboxamide?
The InChIKey is FZRUUBFIBOTTMQ-HSZRJFAPSA-N. The full InChI is InChI=1S/C31H33F2N3O4/c1-19(2)29-28(31(39)34-15-21-9-12-25(32)26(33)13-21)24-11-10-22(30(38)35-23(17-37)18-40-3)14-27(24)36(29)16-20-7-5-4-6-8-20/h4-14,19,23,37H,15-18H2,1-3H3,(H,34,39)(H,35,38)/t23-/m1/s1.
What are the key properties of 1-benzyl-3-N-[(3,4-difluorophenyl)methyl]-6-N-[(2R)-1-hydroxy-3-methoxypropan-2-yl]-2-propan-2-ylindole-3,6-dicarboxamide?
1-benzyl-3-N-[(3,4-difluorophenyl)methyl]-6-N-[(2R)-1-hydroxy-3-methoxypropan-2-yl]-2-propan-2-ylindole-3,6-dicarboxamide has a molecular weight of 549.62 g/mol, XLogP of 4.76, 11 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-3-N-[(3,4-difluorophenyl)methyl]-6-N-[(2R)-1-hydroxy-3-methoxypropan-2-yl]-2-propan-2-ylindole-3,6-dicarboxamide is sourced from PubChem (CID 69225406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).