1-[5-[7-fluoro-2-[(3R)-3-hydroxy-3-methylpyrrolidine-1-carbonyl]-4-(2-methoxyphenyl)-1H-indol-6-yl]-3,6-dihydro-2H-pyridin-1-yl]-3-(triazol-1-yl)propan-1-one

C31H33FN6O4 — CID 177170925

IUPAC1-[5-[7-fluoro-2-[(3R)-3-hydroxy-3-methylpyrrolidine-1-carbonyl]-4-(2-methoxyphenyl)-1H-indol-6-yl]-3,6-dihydro-2H-pyridin-1-yl]-3-(triazol-1-yl)propan-1-one
SMILESCOc1ccccc1-c1cc(C2=CCCN(C(=O)CCn3ccnn3)C2)c(F)c2[nH]c(C(=O)N3CC[C@@](C)(O)C3)cc12
InChIInChI=1S/C31H33FN6O4/c1-31(41)10-14-37(19-31)30(40)25-17-24-23(21-7-3-4-8-26(21)42-2)16-22(28(32)29(24)34-25)20-6-5-12-36(18-20)27(39)9-13-38-15-11-33-35-38/h3-4,6-8,11,15-17,34,41H,5,9-10,12-14,18-19H2,1-2H3/t31-/m1/s1
InChIKeyISOQAIBJLJJTQX-WJOKGBTCSA-N
MW572.64 g/mol
LogP3.88
Rot. Bonds7

About 1-[5-[7-fluoro-2-[(3R)-3-hydroxy-3-methylpyrrolidine-1-carbonyl]-4-(2-methoxyphenyl)-1H-indol-6-yl]-3,6-dihydro-2H-pyridin-1-yl]-3-(triazol-1-yl)propan-1-one

1-[5-[7-fluoro-2-[(3R)-3-hydroxy-3-methylpyrrolidine-1-carbonyl]-4-(2-methoxyphenyl)-1H-indol-6-yl]-3,6-dihydro-2H-pyridin-1-yl]-3-(triazol-1-yl)propan-1-one (PubChem CID 177170925) has the molecular formula C31H33FN6O4 and a molecular weight of 572.64 g/mol. Its IUPAC name is 1-[5-[7-fluoro-2-[(3R)-3-hydroxy-3-methylpyrrolidine-1-carbonyl]-4-(2-methoxyphenyl)-1H-indol-6-yl]-3,6-dihydro-2H-pyridin-1-yl]-3-(triazol-1-yl)propan-1-one.

Molecular Properties

Compound Name1-[5-[7-fluoro-2-[(3R)-3-hydroxy-3-methylpyrrolidine-1-carbonyl]-4-(2-methoxyphenyl)-1H-indol-6-yl]-3,6-dihydro-2H-pyridin-1-yl]-3-(triazol-1-yl)propan-1-one
PubChem CID177170925
Molecular FormulaC31H33FN6O4
Molecular Weight572.64 g/mol
Exact Mass572.25
IUPAC Name1-[5-[7-fluoro-2-[(3R)-3-hydroxy-3-methylpyrrolidine-1-carbonyl]-4-(2-methoxyphenyl)-1H-indol-6-yl]-3,6-dihydro-2H-pyridin-1-yl]-3-(triazol-1-yl)propan-1-one
SMILESCOc1ccccc1-c1cc(C2=CCCN(C(=O)CCn3ccnn3)C2)c(F)c2[nH]c(C(=O)N3CC[C@@](C)(O)C3)cc12
InChIInChI=1S/C31H33FN6O4/c1-31(41)10-14-37(19-31)30(40)25-17-24-23(21-7-3-4-8-26(21)42-2)16-22(28(32)29(24)34-25)20-6-5-12-36(18-20)27(39)9-13-38-15-11-33-35-38/h3-4,6-8,11,15-17,34,41H,5,9-10,12-14,18-19H2,1-2H3/t31-/m1/s1
InChIKeyISOQAIBJLJJTQX-WJOKGBTCSA-N
XLogP3.88
TPSA116.58 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500572.64
LogP ≤ 53.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[5-[7-fluoro-2-[(3R)-3-hydroxy-3-methylpyrrolidine-1-carbonyl]-4-(2-methoxyphenyl)-1H-indol-6-yl]-3,6-dihydro-2H-pyridin-1-yl]-3-(triazol-1-yl)propan-1-one?
The IUPAC name of 1-[5-[7-fluoro-2-[(3R)-3-hydroxy-3-methylpyrrolidine-1-carbonyl]-4-(2-methoxyphenyl)-1H-indol-6-yl]-3,6-dihydro-2H-pyridin-1-yl]-3-(triazol-1-yl)propan-1-one (CID 177170925) is 1-[5-[7-fluoro-2-[(3R)-3-hydroxy-3-methylpyrrolidine-1-carbonyl]-4-(2-methoxyphenyl)-1H-indol-6-yl]-3,6-dihydro-2H-pyridin-1-yl]-3-(triazol-1-yl)propan-1-one.
What is the SMILES notation for 1-[5-[7-fluoro-2-[(3R)-3-hydroxy-3-methylpyrrolidine-1-carbonyl]-4-(2-methoxyphenyl)-1H-indol-6-yl]-3,6-dihydro-2H-pyridin-1-yl]-3-(triazol-1-yl)propan-1-one?
The canonical SMILES for 1-[5-[7-fluoro-2-[(3R)-3-hydroxy-3-methylpyrrolidine-1-carbonyl]-4-(2-methoxyphenyl)-1H-indol-6-yl]-3,6-dihydro-2H-pyridin-1-yl]-3-(triazol-1-yl)propan-1-one is COc1ccccc1-c1cc(C2=CCCN(C(=O)CCn3ccnn3)C2)c(F)c2[nH]c(C(=O)N3CC[C@@](C)(O)C3)cc12.
What is the InChIKey of 1-[5-[7-fluoro-2-[(3R)-3-hydroxy-3-methylpyrrolidine-1-carbonyl]-4-(2-methoxyphenyl)-1H-indol-6-yl]-3,6-dihydro-2H-pyridin-1-yl]-3-(triazol-1-yl)propan-1-one?
The InChIKey is ISOQAIBJLJJTQX-WJOKGBTCSA-N. The full InChI is InChI=1S/C31H33FN6O4/c1-31(41)10-14-37(19-31)30(40)25-17-24-23(21-7-3-4-8-26(21)42-2)16-22(28(32)29(24)34-25)20-6-5-12-36(18-20)27(39)9-13-38-15-11-33-35-38/h3-4,6-8,11,15-17,34,41H,5,9-10,12-14,18-19H2,1-2H3/t31-/m1/s1.
What are the key properties of 1-[5-[7-fluoro-2-[(3R)-3-hydroxy-3-methylpyrrolidine-1-carbonyl]-4-(2-methoxyphenyl)-1H-indol-6-yl]-3,6-dihydro-2H-pyridin-1-yl]-3-(triazol-1-yl)propan-1-one?
1-[5-[7-fluoro-2-[(3R)-3-hydroxy-3-methylpyrrolidine-1-carbonyl]-4-(2-methoxyphenyl)-1H-indol-6-yl]-3,6-dihydro-2H-pyridin-1-yl]-3-(triazol-1-yl)propan-1-one has a molecular weight of 572.64 g/mol, XLogP of 3.88, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-[7-fluoro-2-[(3R)-3-hydroxy-3-methylpyrrolidine-1-carbonyl]-4-(2-methoxyphenyl)-1H-indol-6-yl]-3,6-dihydro-2H-pyridin-1-yl]-3-(triazol-1-yl)propan-1-one is sourced from PubChem (CID 177170925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).