1-[5-[7-fluoro-4-(2-methoxyphenyl)-2-methyl-1H-indol-6-yl]-3,6-dihydro-2H-pyridin-1-yl]-3-(triazol-1-yl)propan-1-one;methyl 1-formamidocyclopropane-1-carboxylate

C32H35FN6O5 — CID 177172200

IUPAC1-[5-[7-fluoro-4-(2-methoxyphenyl)-2-methyl-1H-indol-6-yl]-3,6-dihydro-2H-pyridin-1-yl]-3-(triazol-1-yl)propan-1-one;methyl 1-formamidocyclopropane-1-carboxylate
SMILESCOC(=O)C1(NC=O)CC1.COc1ccccc1-c1cc(C2=CCCN(C(=O)CCn3ccnn3)C2)c(F)c2[nH]c(C)cc12
InChIInChI=1S/C26H26FN5O2.C6H9NO3/c1-17-14-22-21(19-7-3-4-8-23(19)34-2)15-20(25(27)26(22)29-17)18-6-5-11-31(16-18)24(33)9-12-32-13-10-28-30-32;1-10-5(9)6(2-3-6)7-4-8/h3-4,6-8,10,13-15,29H,5,9,11-12,16H2,1-2H3;4H,2-3H2,1H3,(H,7,8)
InChIKeyXGTGYMUBLZCRAS-UHFFFAOYSA-N
MW602.67 g/mol
LogP4.03
Rot. Bonds9

About 1-[5-[7-fluoro-4-(2-methoxyphenyl)-2-methyl-1H-indol-6-yl]-3,6-dihydro-2H-pyridin-1-yl]-3-(triazol-1-yl)propan-1-one;methyl 1-formamidocyclopropane-1-carboxylate

1-[5-[7-fluoro-4-(2-methoxyphenyl)-2-methyl-1H-indol-6-yl]-3,6-dihydro-2H-pyridin-1-yl]-3-(triazol-1-yl)propan-1-one;methyl 1-formamidocyclopropane-1-carboxylate (PubChem CID 177172200) has the molecular formula C32H35FN6O5 and a molecular weight of 602.67 g/mol. Its IUPAC name is 1-[5-[7-fluoro-4-(2-methoxyphenyl)-2-methyl-1H-indol-6-yl]-3,6-dihydro-2H-pyridin-1-yl]-3-(triazol-1-yl)propan-1-one;methyl 1-formamidocyclopropane-1-carboxylate.

Molecular Properties

Compound Name1-[5-[7-fluoro-4-(2-methoxyphenyl)-2-methyl-1H-indol-6-yl]-3,6-dihydro-2H-pyridin-1-yl]-3-(triazol-1-yl)propan-1-one;methyl 1-formamidocyclopropane-1-carboxylate
PubChem CID177172200
Molecular FormulaC32H35FN6O5
Molecular Weight602.67 g/mol
Exact Mass602.27
IUPAC Name1-[5-[7-fluoro-4-(2-methoxyphenyl)-2-methyl-1H-indol-6-yl]-3,6-dihydro-2H-pyridin-1-yl]-3-(triazol-1-yl)propan-1-one;methyl 1-formamidocyclopropane-1-carboxylate
SMILESCOC(=O)C1(NC=O)CC1.COc1ccccc1-c1cc(C2=CCCN(C(=O)CCn3ccnn3)C2)c(F)c2[nH]c(C)cc12
InChIInChI=1S/C26H26FN5O2.C6H9NO3/c1-17-14-22-21(19-7-3-4-8-23(19)34-2)15-20(25(27)26(22)29-17)18-6-5-11-31(16-18)24(33)9-12-32-13-10-28-30-32;1-10-5(9)6(2-3-6)7-4-8/h3-4,6-8,10,13-15,29H,5,9,11-12,16H2,1-2H3;4H,2-3H2,1H3,(H,7,8)
InChIKeyXGTGYMUBLZCRAS-UHFFFAOYSA-N
XLogP4.03
TPSA131.44 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500602.67
LogP ≤ 54.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[5-[7-fluoro-4-(2-methoxyphenyl)-2-methyl-1H-indol-6-yl]-3,6-dihydro-2H-pyridin-1-yl]-3-(triazol-1-yl)propan-1-one;methyl 1-formamidocyclopropane-1-carboxylate?
The IUPAC name of 1-[5-[7-fluoro-4-(2-methoxyphenyl)-2-methyl-1H-indol-6-yl]-3,6-dihydro-2H-pyridin-1-yl]-3-(triazol-1-yl)propan-1-one;methyl 1-formamidocyclopropane-1-carboxylate (CID 177172200) is 1-[5-[7-fluoro-4-(2-methoxyphenyl)-2-methyl-1H-indol-6-yl]-3,6-dihydro-2H-pyridin-1-yl]-3-(triazol-1-yl)propan-1-one;methyl 1-formamidocyclopropane-1-carboxylate.
What is the SMILES notation for 1-[5-[7-fluoro-4-(2-methoxyphenyl)-2-methyl-1H-indol-6-yl]-3,6-dihydro-2H-pyridin-1-yl]-3-(triazol-1-yl)propan-1-one;methyl 1-formamidocyclopropane-1-carboxylate?
The canonical SMILES for 1-[5-[7-fluoro-4-(2-methoxyphenyl)-2-methyl-1H-indol-6-yl]-3,6-dihydro-2H-pyridin-1-yl]-3-(triazol-1-yl)propan-1-one;methyl 1-formamidocyclopropane-1-carboxylate is COC(=O)C1(NC=O)CC1.COc1ccccc1-c1cc(C2=CCCN(C(=O)CCn3ccnn3)C2)c(F)c2[nH]c(C)cc12.
What is the InChIKey of 1-[5-[7-fluoro-4-(2-methoxyphenyl)-2-methyl-1H-indol-6-yl]-3,6-dihydro-2H-pyridin-1-yl]-3-(triazol-1-yl)propan-1-one;methyl 1-formamidocyclopropane-1-carboxylate?
The InChIKey is XGTGYMUBLZCRAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26FN5O2.C6H9NO3/c1-17-14-22-21(19-7-3-4-8-23(19)34-2)15-20(25(27)26(22)29-17)18-6-5-11-31(16-18)24(33)9-12-32-13-10-28-30-32;1-10-5(9)6(2-3-6)7-4-8/h3-4,6-8,10,13-15,29H,5,9,11-12,16H2,1-2H3;4H,2-3H2,1H3,(H,7,8).
What are the key properties of 1-[5-[7-fluoro-4-(2-methoxyphenyl)-2-methyl-1H-indol-6-yl]-3,6-dihydro-2H-pyridin-1-yl]-3-(triazol-1-yl)propan-1-one;methyl 1-formamidocyclopropane-1-carboxylate?
1-[5-[7-fluoro-4-(2-methoxyphenyl)-2-methyl-1H-indol-6-yl]-3,6-dihydro-2H-pyridin-1-yl]-3-(triazol-1-yl)propan-1-one;methyl 1-formamidocyclopropane-1-carboxylate has a molecular weight of 602.67 g/mol, XLogP of 4.03, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-[7-fluoro-4-(2-methoxyphenyl)-2-methyl-1H-indol-6-yl]-3,6-dihydro-2H-pyridin-1-yl]-3-(triazol-1-yl)propan-1-one;methyl 1-formamidocyclopropane-1-carboxylate is sourced from PubChem (CID 177172200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).