1-benzyl-6-[(4S)-4-ethyl-4,5-dihydro-1,3-oxazol-2-yl]-N-[(5-fluoro-3-pyridinyl)methyl]-2-propan-2-ylindole-3-carboxamide

C30H31FN4O2 — CID 59762420

IUPAC1-benzyl-6-[(4S)-4-ethyl-4,5-dihydro-1,3-oxazol-2-yl]-N-[(5-fluoro-3-pyridinyl)methyl]-2-propan-2-ylindole-3-carboxamide
SMILESCC[C@H]1COC(c2ccc3c(C(=O)NCc4cncc(F)c4)c(C(C)C)n(Cc4ccccc4)c3c2)=N1
InChIInChI=1S/C30H31FN4O2/c1-4-24-18-37-30(34-24)22-10-11-25-26(13-22)35(17-20-8-6-5-7-9-20)28(19(2)3)27(25)29(36)33-15-21-12-23(31)16-32-14-21/h5-14,16,19,24H,4,15,17-18H2,1-3H3,(H,33,36)/t24-/m0/s1
InChIKeyLNLVDRZGNNOZOW-DEOSSOPVSA-N
MW498.60 g/mol
LogP5.83
Rot. Bonds8

About 1-benzyl-6-[(4S)-4-ethyl-4,5-dihydro-1,3-oxazol-2-yl]-N-[(5-fluoro-3-pyridinyl)methyl]-2-propan-2-ylindole-3-carboxamide

1-benzyl-6-[(4S)-4-ethyl-4,5-dihydro-1,3-oxazol-2-yl]-N-[(5-fluoro-3-pyridinyl)methyl]-2-propan-2-ylindole-3-carboxamide (PubChem CID 59762420) has the molecular formula C30H31FN4O2 and a molecular weight of 498.60 g/mol. Its IUPAC name is 1-benzyl-6-[(4S)-4-ethyl-4,5-dihydro-1,3-oxazol-2-yl]-N-[(5-fluoro-3-pyridinyl)methyl]-2-propan-2-ylindole-3-carboxamide.

Molecular Properties

Compound Name1-benzyl-6-[(4S)-4-ethyl-4,5-dihydro-1,3-oxazol-2-yl]-N-[(5-fluoro-3-pyridinyl)methyl]-2-propan-2-ylindole-3-carboxamide
PubChem CID59762420
Molecular FormulaC30H31FN4O2
Molecular Weight498.60 g/mol
Exact Mass498.24
IUPAC Name1-benzyl-6-[(4S)-4-ethyl-4,5-dihydro-1,3-oxazol-2-yl]-N-[(5-fluoro-3-pyridinyl)methyl]-2-propan-2-ylindole-3-carboxamide
SMILESCC[C@H]1COC(c2ccc3c(C(=O)NCc4cncc(F)c4)c(C(C)C)n(Cc4ccccc4)c3c2)=N1
InChIInChI=1S/C30H31FN4O2/c1-4-24-18-37-30(34-24)22-10-11-25-26(13-22)35(17-20-8-6-5-7-9-20)28(19(2)3)27(25)29(36)33-15-21-12-23(31)16-32-14-21/h5-14,16,19,24H,4,15,17-18H2,1-3H3,(H,33,36)/t24-/m0/s1
InChIKeyLNLVDRZGNNOZOW-DEOSSOPVSA-N
XLogP5.83
TPSA68.51 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500498.60
LogP ≤ 55.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 1-benzyl-6-[(4S)-4-ethyl-4,5-dihydro-1,3-oxazol-2-yl]-N-[(5-fluoro-3-pyridinyl)methyl]-2-propan-2-ylindole-3-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-benzyl-6-[(4S)-4-ethyl-4,5-dihydro-1,3-oxazol-2-yl]-N-[(5-fluoro-3-pyridinyl)methyl]-2-propan-2-ylindole-3-carboxamide?
The IUPAC name of 1-benzyl-6-[(4S)-4-ethyl-4,5-dihydro-1,3-oxazol-2-yl]-N-[(5-fluoro-3-pyridinyl)methyl]-2-propan-2-ylindole-3-carboxamide (CID 59762420) is 1-benzyl-6-[(4S)-4-ethyl-4,5-dihydro-1,3-oxazol-2-yl]-N-[(5-fluoro-3-pyridinyl)methyl]-2-propan-2-ylindole-3-carboxamide.
What is the SMILES notation for 1-benzyl-6-[(4S)-4-ethyl-4,5-dihydro-1,3-oxazol-2-yl]-N-[(5-fluoro-3-pyridinyl)methyl]-2-propan-2-ylindole-3-carboxamide?
The canonical SMILES for 1-benzyl-6-[(4S)-4-ethyl-4,5-dihydro-1,3-oxazol-2-yl]-N-[(5-fluoro-3-pyridinyl)methyl]-2-propan-2-ylindole-3-carboxamide is CC[C@H]1COC(c2ccc3c(C(=O)NCc4cncc(F)c4)c(C(C)C)n(Cc4ccccc4)c3c2)=N1.
What is the InChIKey of 1-benzyl-6-[(4S)-4-ethyl-4,5-dihydro-1,3-oxazol-2-yl]-N-[(5-fluoro-3-pyridinyl)methyl]-2-propan-2-ylindole-3-carboxamide?
The InChIKey is LNLVDRZGNNOZOW-DEOSSOPVSA-N. The full InChI is InChI=1S/C30H31FN4O2/c1-4-24-18-37-30(34-24)22-10-11-25-26(13-22)35(17-20-8-6-5-7-9-20)28(19(2)3)27(25)29(36)33-15-21-12-23(31)16-32-14-21/h5-14,16,19,24H,4,15,17-18H2,1-3H3,(H,33,36)/t24-/m0/s1.
What are the key properties of 1-benzyl-6-[(4S)-4-ethyl-4,5-dihydro-1,3-oxazol-2-yl]-N-[(5-fluoro-3-pyridinyl)methyl]-2-propan-2-ylindole-3-carboxamide?
1-benzyl-6-[(4S)-4-ethyl-4,5-dihydro-1,3-oxazol-2-yl]-N-[(5-fluoro-3-pyridinyl)methyl]-2-propan-2-ylindole-3-carboxamide has a molecular weight of 498.60 g/mol, XLogP of 5.83, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-6-[(4S)-4-ethyl-4,5-dihydro-1,3-oxazol-2-yl]-N-[(5-fluoro-3-pyridinyl)methyl]-2-propan-2-ylindole-3-carboxamide is sourced from PubChem (CID 59762420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).