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

C29H29FN4O2 — CID 59762321

IUPACN-[(4-fluorophenyl)methyl]-6-[(4S)-4-methyl-4,5-dihydro-1,3-oxazol-2-yl]-2-propan-2-yl-1-(pyridin-2-ylmethyl)indole-3-carboxamide
SMILESCC(C)c1c(C(=O)NCc2ccc(F)cc2)c2ccc(C3=N[C@@H](C)CO3)cc2n1Cc1ccccn1
InChIInChI=1S/C29H29FN4O2/c1-18(2)27-26(28(35)32-15-20-7-10-22(30)11-8-20)24-12-9-21(29-33-19(3)17-36-29)14-25(24)34(27)16-23-6-4-5-13-31-23/h4-14,18-19H,15-17H2,1-3H3,(H,32,35)/t19-/m0/s1
InChIKeyLIEHZQYDHJJOOK-IBGZPJMESA-N
MW484.58 g/mol
LogP5.44
Rot. Bonds7

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

N-[(4-fluorophenyl)methyl]-6-[(4S)-4-methyl-4,5-dihydro-1,3-oxazol-2-yl]-2-propan-2-yl-1-(pyridin-2-ylmethyl)indole-3-carboxamide (PubChem CID 59762321) has the molecular formula C29H29FN4O2 and a molecular weight of 484.58 g/mol. Its IUPAC name is N-[(4-fluorophenyl)methyl]-6-[(4S)-4-methyl-4,5-dihydro-1,3-oxazol-2-yl]-2-propan-2-yl-1-(pyridin-2-ylmethyl)indole-3-carboxamide.

Molecular Properties

Compound NameN-[(4-fluorophenyl)methyl]-6-[(4S)-4-methyl-4,5-dihydro-1,3-oxazol-2-yl]-2-propan-2-yl-1-(pyridin-2-ylmethyl)indole-3-carboxamide
PubChem CID59762321
Molecular FormulaC29H29FN4O2
Molecular Weight484.58 g/mol
Exact Mass484.23
IUPAC NameN-[(4-fluorophenyl)methyl]-6-[(4S)-4-methyl-4,5-dihydro-1,3-oxazol-2-yl]-2-propan-2-yl-1-(pyridin-2-ylmethyl)indole-3-carboxamide
SMILESCC(C)c1c(C(=O)NCc2ccc(F)cc2)c2ccc(C3=N[C@@H](C)CO3)cc2n1Cc1ccccn1
InChIInChI=1S/C29H29FN4O2/c1-18(2)27-26(28(35)32-15-20-7-10-22(30)11-8-20)24-12-9-21(29-33-19(3)17-36-29)14-25(24)34(27)16-23-6-4-5-13-31-23/h4-14,18-19H,15-17H2,1-3H3,(H,32,35)/t19-/m0/s1
InChIKeyLIEHZQYDHJJOOK-IBGZPJMESA-N
XLogP5.44
TPSA68.51 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500484.58
LogP ≤ 55.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[(4-fluorophenyl)methyl]-6-[(4S)-4-methyl-4,5-dihydro-1,3-oxazol-2-yl]-2-propan-2-yl-1-(pyridin-2-ylmethyl)indole-3-carboxamide?
The IUPAC name of N-[(4-fluorophenyl)methyl]-6-[(4S)-4-methyl-4,5-dihydro-1,3-oxazol-2-yl]-2-propan-2-yl-1-(pyridin-2-ylmethyl)indole-3-carboxamide (CID 59762321) is N-[(4-fluorophenyl)methyl]-6-[(4S)-4-methyl-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-[(4-fluorophenyl)methyl]-6-[(4S)-4-methyl-4,5-dihydro-1,3-oxazol-2-yl]-2-propan-2-yl-1-(pyridin-2-ylmethyl)indole-3-carboxamide?
The canonical SMILES for N-[(4-fluorophenyl)methyl]-6-[(4S)-4-methyl-4,5-dihydro-1,3-oxazol-2-yl]-2-propan-2-yl-1-(pyridin-2-ylmethyl)indole-3-carboxamide is CC(C)c1c(C(=O)NCc2ccc(F)cc2)c2ccc(C3=N[C@@H](C)CO3)cc2n1Cc1ccccn1.
What is the InChIKey of N-[(4-fluorophenyl)methyl]-6-[(4S)-4-methyl-4,5-dihydro-1,3-oxazol-2-yl]-2-propan-2-yl-1-(pyridin-2-ylmethyl)indole-3-carboxamide?
The InChIKey is LIEHZQYDHJJOOK-IBGZPJMESA-N. The full InChI is InChI=1S/C29H29FN4O2/c1-18(2)27-26(28(35)32-15-20-7-10-22(30)11-8-20)24-12-9-21(29-33-19(3)17-36-29)14-25(24)34(27)16-23-6-4-5-13-31-23/h4-14,18-19H,15-17H2,1-3H3,(H,32,35)/t19-/m0/s1.
What are the key properties of N-[(4-fluorophenyl)methyl]-6-[(4S)-4-methyl-4,5-dihydro-1,3-oxazol-2-yl]-2-propan-2-yl-1-(pyridin-2-ylmethyl)indole-3-carboxamide?
N-[(4-fluorophenyl)methyl]-6-[(4S)-4-methyl-4,5-dihydro-1,3-oxazol-2-yl]-2-propan-2-yl-1-(pyridin-2-ylmethyl)indole-3-carboxamide has a molecular weight of 484.58 g/mol, XLogP of 5.44, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-fluorophenyl)methyl]-6-[(4S)-4-methyl-4,5-dihydro-1,3-oxazol-2-yl]-2-propan-2-yl-1-(pyridin-2-ylmethyl)indole-3-carboxamide is sourced from PubChem (CID 59762321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).