N-[(3,4-difluorophenyl)methyl]-6-[(4S)-4-ethyl-4,5-dihydro-1,3-oxazol-2-yl]-2-propan-2-yl-1-(pyridin-2-ylmethyl)indole-3-carboxamide

C30H30F2N4O2 — CID 69228911

IUPACN-[(3,4-difluorophenyl)methyl]-6-[(4S)-4-ethyl-4,5-dihydro-1,3-oxazol-2-yl]-2-propan-2-yl-1-(pyridin-2-ylmethyl)indole-3-carboxamide
SMILESCC[C@H]1COC(c2ccc3c(C(=O)NCc4ccc(F)c(F)c4)c(C(C)C)n(Cc4ccccn4)c3c2)=N1
InChIInChI=1S/C30H30F2N4O2/c1-4-21-17-38-30(35-21)20-9-10-23-26(14-20)36(16-22-7-5-6-12-33-22)28(18(2)3)27(23)29(37)34-15-19-8-11-24(31)25(32)13-19/h5-14,18,21H,4,15-17H2,1-3H3,(H,34,37)/t21-/m0/s1
InChIKeyGTHQAERESWFDQJ-NRFANRHFSA-N
MW516.59 g/mol
LogP5.97
Rot. Bonds8

About N-[(3,4-difluorophenyl)methyl]-6-[(4S)-4-ethyl-4,5-dihydro-1,3-oxazol-2-yl]-2-propan-2-yl-1-(pyridin-2-ylmethyl)indole-3-carboxamide

N-[(3,4-difluorophenyl)methyl]-6-[(4S)-4-ethyl-4,5-dihydro-1,3-oxazol-2-yl]-2-propan-2-yl-1-(pyridin-2-ylmethyl)indole-3-carboxamide (PubChem CID 69228911) has the molecular formula C30H30F2N4O2 and a molecular weight of 516.59 g/mol. Its IUPAC name is N-[(3,4-difluorophenyl)methyl]-6-[(4S)-4-ethyl-4,5-dihydro-1,3-oxazol-2-yl]-2-propan-2-yl-1-(pyridin-2-ylmethyl)indole-3-carboxamide.

Molecular Properties

Compound NameN-[(3,4-difluorophenyl)methyl]-6-[(4S)-4-ethyl-4,5-dihydro-1,3-oxazol-2-yl]-2-propan-2-yl-1-(pyridin-2-ylmethyl)indole-3-carboxamide
PubChem CID69228911
Molecular FormulaC30H30F2N4O2
Molecular Weight516.59 g/mol
Exact Mass516.23
IUPAC NameN-[(3,4-difluorophenyl)methyl]-6-[(4S)-4-ethyl-4,5-dihydro-1,3-oxazol-2-yl]-2-propan-2-yl-1-(pyridin-2-ylmethyl)indole-3-carboxamide
SMILESCC[C@H]1COC(c2ccc3c(C(=O)NCc4ccc(F)c(F)c4)c(C(C)C)n(Cc4ccccn4)c3c2)=N1
InChIInChI=1S/C30H30F2N4O2/c1-4-21-17-38-30(35-21)20-9-10-23-26(14-20)36(16-22-7-5-6-12-33-22)28(18(2)3)27(23)29(37)34-15-19-8-11-24(31)25(32)13-19/h5-14,18,21H,4,15-17H2,1-3H3,(H,34,37)/t21-/m0/s1
InChIKeyGTHQAERESWFDQJ-NRFANRHFSA-N
XLogP5.97
TPSA68.51 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500516.59
LogP ≤ 55.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[(3,4-difluorophenyl)methyl]-6-[(4S)-4-ethyl-4,5-dihydro-1,3-oxazol-2-yl]-2-propan-2-yl-1-(pyridin-2-ylmethyl)indole-3-carboxamide?
The IUPAC name of N-[(3,4-difluorophenyl)methyl]-6-[(4S)-4-ethyl-4,5-dihydro-1,3-oxazol-2-yl]-2-propan-2-yl-1-(pyridin-2-ylmethyl)indole-3-carboxamide (CID 69228911) is N-[(3,4-difluorophenyl)methyl]-6-[(4S)-4-ethyl-4,5-dihydro-1,3-oxazol-2-yl]-2-propan-2-yl-1-(pyridin-2-ylmethyl)indole-3-carboxamide.
What is the SMILES notation for N-[(3,4-difluorophenyl)methyl]-6-[(4S)-4-ethyl-4,5-dihydro-1,3-oxazol-2-yl]-2-propan-2-yl-1-(pyridin-2-ylmethyl)indole-3-carboxamide?
The canonical SMILES for N-[(3,4-difluorophenyl)methyl]-6-[(4S)-4-ethyl-4,5-dihydro-1,3-oxazol-2-yl]-2-propan-2-yl-1-(pyridin-2-ylmethyl)indole-3-carboxamide is CC[C@H]1COC(c2ccc3c(C(=O)NCc4ccc(F)c(F)c4)c(C(C)C)n(Cc4ccccn4)c3c2)=N1.
What is the InChIKey of N-[(3,4-difluorophenyl)methyl]-6-[(4S)-4-ethyl-4,5-dihydro-1,3-oxazol-2-yl]-2-propan-2-yl-1-(pyridin-2-ylmethyl)indole-3-carboxamide?
The InChIKey is GTHQAERESWFDQJ-NRFANRHFSA-N. The full InChI is InChI=1S/C30H30F2N4O2/c1-4-21-17-38-30(35-21)20-9-10-23-26(14-20)36(16-22-7-5-6-12-33-22)28(18(2)3)27(23)29(37)34-15-19-8-11-24(31)25(32)13-19/h5-14,18,21H,4,15-17H2,1-3H3,(H,34,37)/t21-/m0/s1.
What are the key properties of N-[(3,4-difluorophenyl)methyl]-6-[(4S)-4-ethyl-4,5-dihydro-1,3-oxazol-2-yl]-2-propan-2-yl-1-(pyridin-2-ylmethyl)indole-3-carboxamide?
N-[(3,4-difluorophenyl)methyl]-6-[(4S)-4-ethyl-4,5-dihydro-1,3-oxazol-2-yl]-2-propan-2-yl-1-(pyridin-2-ylmethyl)indole-3-carboxamide has a molecular weight of 516.59 g/mol, XLogP of 5.97, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3,4-difluorophenyl)methyl]-6-[(4S)-4-ethyl-4,5-dihydro-1,3-oxazol-2-yl]-2-propan-2-yl-1-(pyridin-2-ylmethyl)indole-3-carboxamide is sourced from PubChem (CID 69228911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).