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

C30H29F2N3O2 — CID 59762297

IUPAC1-benzyl-N-[(3,4-difluorophenyl)methyl]-6-[(4S)-4-methyl-4,5-dihydro-1,3-oxazol-2-yl]-2-propan-2-ylindole-3-carboxamide
SMILESCC(C)c1c(C(=O)NCc2ccc(F)c(F)c2)c2ccc(C3=N[C@@H](C)CO3)cc2n1Cc1ccccc1
InChIInChI=1S/C30H29F2N3O2/c1-18(2)28-27(29(36)33-15-21-9-12-24(31)25(32)13-21)23-11-10-22(30-34-19(3)17-37-30)14-26(23)35(28)16-20-7-5-4-6-8-20/h4-14,18-19H,15-17H2,1-3H3,(H,33,36)/t19-/m0/s1
InChIKeyCOBKLMHWKKGMAC-IBGZPJMESA-N
MW501.58 g/mol
LogP6.19
Rot. Bonds7

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

1-benzyl-N-[(3,4-difluorophenyl)methyl]-6-[(4S)-4-methyl-4,5-dihydro-1,3-oxazol-2-yl]-2-propan-2-ylindole-3-carboxamide (PubChem CID 59762297) has the molecular formula C30H29F2N3O2 and a molecular weight of 501.58 g/mol. Its IUPAC name is 1-benzyl-N-[(3,4-difluorophenyl)methyl]-6-[(4S)-4-methyl-4,5-dihydro-1,3-oxazol-2-yl]-2-propan-2-ylindole-3-carboxamide.

Molecular Properties

Compound Name1-benzyl-N-[(3,4-difluorophenyl)methyl]-6-[(4S)-4-methyl-4,5-dihydro-1,3-oxazol-2-yl]-2-propan-2-ylindole-3-carboxamide
PubChem CID59762297
Molecular FormulaC30H29F2N3O2
Molecular Weight501.58 g/mol
Exact Mass501.22
IUPAC Name1-benzyl-N-[(3,4-difluorophenyl)methyl]-6-[(4S)-4-methyl-4,5-dihydro-1,3-oxazol-2-yl]-2-propan-2-ylindole-3-carboxamide
SMILESCC(C)c1c(C(=O)NCc2ccc(F)c(F)c2)c2ccc(C3=N[C@@H](C)CO3)cc2n1Cc1ccccc1
InChIInChI=1S/C30H29F2N3O2/c1-18(2)28-27(29(36)33-15-21-9-12-24(31)25(32)13-21)23-11-10-22(30-34-19(3)17-37-30)14-26(23)35(28)16-20-7-5-4-6-8-20/h4-14,18-19H,15-17H2,1-3H3,(H,33,36)/t19-/m0/s1
InChIKeyCOBKLMHWKKGMAC-IBGZPJMESA-N
XLogP6.19
TPSA55.62 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500501.58
LogP ≤ 56.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

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Related Compounds

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N-[(4-methoxy-6-methyl-2-oxo-1H-pyridin-3-yl)methyl]-2-methyl-1-[1-(oxan-4-yl)ethyl]indole-3-carboxamide
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N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-2-methyl-1-[(1R)-1-(oxan-4-yl)ethyl]indole-3-carboxamide
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Frequently Asked Questions

What is the IUPAC name of 1-benzyl-N-[(3,4-difluorophenyl)methyl]-6-[(4S)-4-methyl-4,5-dihydro-1,3-oxazol-2-yl]-2-propan-2-ylindole-3-carboxamide?
The IUPAC name of 1-benzyl-N-[(3,4-difluorophenyl)methyl]-6-[(4S)-4-methyl-4,5-dihydro-1,3-oxazol-2-yl]-2-propan-2-ylindole-3-carboxamide (CID 59762297) is 1-benzyl-N-[(3,4-difluorophenyl)methyl]-6-[(4S)-4-methyl-4,5-dihydro-1,3-oxazol-2-yl]-2-propan-2-ylindole-3-carboxamide.
What is the SMILES notation for 1-benzyl-N-[(3,4-difluorophenyl)methyl]-6-[(4S)-4-methyl-4,5-dihydro-1,3-oxazol-2-yl]-2-propan-2-ylindole-3-carboxamide?
The canonical SMILES for 1-benzyl-N-[(3,4-difluorophenyl)methyl]-6-[(4S)-4-methyl-4,5-dihydro-1,3-oxazol-2-yl]-2-propan-2-ylindole-3-carboxamide is CC(C)c1c(C(=O)NCc2ccc(F)c(F)c2)c2ccc(C3=N[C@@H](C)CO3)cc2n1Cc1ccccc1.
What is the InChIKey of 1-benzyl-N-[(3,4-difluorophenyl)methyl]-6-[(4S)-4-methyl-4,5-dihydro-1,3-oxazol-2-yl]-2-propan-2-ylindole-3-carboxamide?
The InChIKey is COBKLMHWKKGMAC-IBGZPJMESA-N. The full InChI is InChI=1S/C30H29F2N3O2/c1-18(2)28-27(29(36)33-15-21-9-12-24(31)25(32)13-21)23-11-10-22(30-34-19(3)17-37-30)14-26(23)35(28)16-20-7-5-4-6-8-20/h4-14,18-19H,15-17H2,1-3H3,(H,33,36)/t19-/m0/s1.
What are the key properties of 1-benzyl-N-[(3,4-difluorophenyl)methyl]-6-[(4S)-4-methyl-4,5-dihydro-1,3-oxazol-2-yl]-2-propan-2-ylindole-3-carboxamide?
1-benzyl-N-[(3,4-difluorophenyl)methyl]-6-[(4S)-4-methyl-4,5-dihydro-1,3-oxazol-2-yl]-2-propan-2-ylindole-3-carboxamide has a molecular weight of 501.58 g/mol, XLogP of 6.19, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-N-[(3,4-difluorophenyl)methyl]-6-[(4S)-4-methyl-4,5-dihydro-1,3-oxazol-2-yl]-2-propan-2-ylindole-3-carboxamide is sourced from PubChem (CID 59762297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).