tert-butyl 3a-[1-(4-fluorophenyl)-6-methylindazol-5-yl]-5-phenylmethoxy-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-2-carboxylate

C33H36FN3O3 — CID 168961019

IUPACtert-butyl 3a-[1-(4-fluorophenyl)-6-methylindazol-5-yl]-5-phenylmethoxy-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-2-carboxylate
SMILESCc1cc2c(cnn2-c2ccc(F)cc2)cc1C12CC(OCc3ccccc3)CC1CN(C(=O)OC(C)(C)C)C2
InChIInChI=1S/C33H36FN3O3/c1-22-14-30-24(18-35-37(30)27-12-10-26(34)11-13-27)15-29(22)33-17-28(39-20-23-8-6-5-7-9-23)16-25(33)19-36(21-33)31(38)40-32(2,3)4/h5-15,18,25,28H,16-17,19-21H2,1-4H3
InChIKeyUVMMUFUROQDBLN-UHFFFAOYSA-N
MW541.67 g/mol
LogP6.96
Rot. Bonds5

About tert-butyl 3a-[1-(4-fluorophenyl)-6-methylindazol-5-yl]-5-phenylmethoxy-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-2-carboxylate

tert-butyl 3a-[1-(4-fluorophenyl)-6-methylindazol-5-yl]-5-phenylmethoxy-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-2-carboxylate (PubChem CID 168961019) has the molecular formula C33H36FN3O3 and a molecular weight of 541.67 g/mol. Its IUPAC name is tert-butyl 3a-[1-(4-fluorophenyl)-6-methylindazol-5-yl]-5-phenylmethoxy-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-2-carboxylate.

Molecular Properties

Compound Nametert-butyl 3a-[1-(4-fluorophenyl)-6-methylindazol-5-yl]-5-phenylmethoxy-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-2-carboxylate
PubChem CID168961019
Molecular FormulaC33H36FN3O3
Molecular Weight541.67 g/mol
Exact Mass541.27
IUPAC Nametert-butyl 3a-[1-(4-fluorophenyl)-6-methylindazol-5-yl]-5-phenylmethoxy-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-2-carboxylate
SMILESCc1cc2c(cnn2-c2ccc(F)cc2)cc1C12CC(OCc3ccccc3)CC1CN(C(=O)OC(C)(C)C)C2
InChIInChI=1S/C33H36FN3O3/c1-22-14-30-24(18-35-37(30)27-12-10-26(34)11-13-27)15-29(22)33-17-28(39-20-23-8-6-5-7-9-23)16-25(33)19-36(21-33)31(38)40-32(2,3)4/h5-15,18,25,28H,16-17,19-21H2,1-4H3
InChIKeyUVMMUFUROQDBLN-UHFFFAOYSA-N
XLogP6.96
TPSA56.59 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500541.67
LogP ≤ 56.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1-(4-fluorophenyl)-6-methyl-5-(2-methylsulfonyl-5-phenoxy-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-3a-yl)indazole
CID 168961187
tert-butyl 3-fluoro-4-[5-methyl-1-[2-methyl-6-(3-phenylmethoxycyclobutyl)pyrimidin-4-yl]indazol-6-yl]piperidine-1-carboxylate
CID 145234321
tert-butyl (2R,4R)-2-(fluoromethyl)-4-phenylmethoxypyrrolidine-1-carboxylate
CID 164780190
[(1S,5R,6S)-1-[1-(4-fluorophenyl)-6-methylindazol-5-yl]-6-methyl-6-phenyl-3-azabicyclo[3.1.0]hexan-3-yl]-phenylmethanone
CID 168960827
[(1S,5R,6S)-1-[1-(4-fluorophenyl)-6-methylindazol-5-yl]-6-phenyl-3-azabicyclo[3.1.0]hexan-3-yl]-(3-methoxyphenyl)methanone
CID 168960741
1-(4-fluorophenyl)-6-methylindazole-5-carboxylic acid
CID 90242362
[3-benzyl-3-[1-(4-fluorophenyl)-6-methylindazol-5-yl]pyrrolidin-1-yl]-pyrazolo[1,5-a]pyrimidin-3-ylmethanone
CID 166916893
tert-butyl 2-(hydroxymethyl)-4-phenylmethoxypyrrolidine-1-carboxylate
CID 14821718
[(1R,5S,6R)-1-[1-(4-fluorophenyl)-6-methylindazol-5-yl]-6-phenyl-3-azabicyclo[3.1.0]hexan-3-yl]-[6-(trifluoromethyl)-2-pyridinyl]methanone
CID 168960949
[3-benzyl-3-[1-(4-fluorophenyl)-6-methylindazol-5-yl]pyrrolidin-1-yl]-(1,3-thiazol-4-yl)methanone
CID 166917082
tert-butyl 3-(2-hydroxypropan-2-yl)-5-phenylmethoxypiperidine-1-carboxylate
CID 156701929
1-(4-fluorophenyl)-6-methyl-5-[(1R,5S,6R)-6-phenyl-3-(1-phenylethenyl)-3-azabicyclo[3.1.0]hexan-1-yl]indazole
CID 170044799

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3a-[1-(4-fluorophenyl)-6-methylindazol-5-yl]-5-phenylmethoxy-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-2-carboxylate?
The IUPAC name of tert-butyl 3a-[1-(4-fluorophenyl)-6-methylindazol-5-yl]-5-phenylmethoxy-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-2-carboxylate (CID 168961019) is tert-butyl 3a-[1-(4-fluorophenyl)-6-methylindazol-5-yl]-5-phenylmethoxy-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-2-carboxylate.
What is the SMILES notation for tert-butyl 3a-[1-(4-fluorophenyl)-6-methylindazol-5-yl]-5-phenylmethoxy-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-2-carboxylate?
The canonical SMILES for tert-butyl 3a-[1-(4-fluorophenyl)-6-methylindazol-5-yl]-5-phenylmethoxy-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-2-carboxylate is Cc1cc2c(cnn2-c2ccc(F)cc2)cc1C12CC(OCc3ccccc3)CC1CN(C(=O)OC(C)(C)C)C2.
What is the InChIKey of tert-butyl 3a-[1-(4-fluorophenyl)-6-methylindazol-5-yl]-5-phenylmethoxy-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-2-carboxylate?
The InChIKey is UVMMUFUROQDBLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H36FN3O3/c1-22-14-30-24(18-35-37(30)27-12-10-26(34)11-13-27)15-29(22)33-17-28(39-20-23-8-6-5-7-9-23)16-25(33)19-36(21-33)31(38)40-32(2,3)4/h5-15,18,25,28H,16-17,19-21H2,1-4H3.
What are the key properties of tert-butyl 3a-[1-(4-fluorophenyl)-6-methylindazol-5-yl]-5-phenylmethoxy-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-2-carboxylate?
tert-butyl 3a-[1-(4-fluorophenyl)-6-methylindazol-5-yl]-5-phenylmethoxy-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-2-carboxylate has a molecular weight of 541.67 g/mol, XLogP of 6.96, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3a-[1-(4-fluorophenyl)-6-methylindazol-5-yl]-5-phenylmethoxy-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-2-carboxylate is sourced from PubChem (CID 168961019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).