[4-[(4,6-difluoro-1-benzofuran-3-yl)methoxy]-1H-indol-2-yl] N-[4-hydroxy-4-[2-[(3S,4S)-4-hydroxy-3-methylpiperidin-1-yl]ethyl]cyclohexyl]carbamate

C32H37F2N3O6 — CID 67361000

IUPAC[4-[(4,6-difluoro-1-benzofuran-3-yl)methoxy]-1H-indol-2-yl] N-[4-hydroxy-4-[2-[(3S,4S)-4-hydroxy-3-methylpiperidin-1-yl]ethyl]cyclohexyl]carbamate
SMILESC[C@H]1CN(CCC2(O)CCC(NC(=O)Oc3cc4c(OCc5coc6cc(F)cc(F)c56)cccc4[nH]3)CC2)CC[C@@H]1O
InChIInChI=1S/C32H37F2N3O6/c1-19-16-37(11-7-26(19)38)12-10-32(40)8-5-22(6-9-32)35-31(39)43-29-15-23-25(36-29)3-2-4-27(23)41-17-20-18-42-28-14-21(33)13-24(34)30(20)28/h2-4,13-15,18-19,22,26,36,38,40H,5-12,16-17H2,1H3,(H,35,39)/t19-,22?,26-,32?/m0/s1
InChIKeyFETCPONGSINYOM-VLNRYSKZSA-N
MW597.66 g/mol
LogP5.63
Rot. Bonds8

About [4-[(4,6-difluoro-1-benzofuran-3-yl)methoxy]-1H-indol-2-yl] N-[4-hydroxy-4-[2-[(3S,4S)-4-hydroxy-3-methylpiperidin-1-yl]ethyl]cyclohexyl]carbamate

[4-[(4,6-difluoro-1-benzofuran-3-yl)methoxy]-1H-indol-2-yl] N-[4-hydroxy-4-[2-[(3S,4S)-4-hydroxy-3-methylpiperidin-1-yl]ethyl]cyclohexyl]carbamate (PubChem CID 67361000) has the molecular formula C32H37F2N3O6 and a molecular weight of 597.66 g/mol. Its IUPAC name is [4-[(4,6-difluoro-1-benzofuran-3-yl)methoxy]-1H-indol-2-yl] N-[4-hydroxy-4-[2-[(3S,4S)-4-hydroxy-3-methylpiperidin-1-yl]ethyl]cyclohexyl]carbamate.

Molecular Properties

Compound Name[4-[(4,6-difluoro-1-benzofuran-3-yl)methoxy]-1H-indol-2-yl] N-[4-hydroxy-4-[2-[(3S,4S)-4-hydroxy-3-methylpiperidin-1-yl]ethyl]cyclohexyl]carbamate
PubChem CID67361000
Molecular FormulaC32H37F2N3O6
Molecular Weight597.66 g/mol
Exact Mass597.27
IUPAC Name[4-[(4,6-difluoro-1-benzofuran-3-yl)methoxy]-1H-indol-2-yl] N-[4-hydroxy-4-[2-[(3S,4S)-4-hydroxy-3-methylpiperidin-1-yl]ethyl]cyclohexyl]carbamate
SMILESC[C@H]1CN(CCC2(O)CCC(NC(=O)Oc3cc4c(OCc5coc6cc(F)cc(F)c56)cccc4[nH]3)CC2)CC[C@@H]1O
InChIInChI=1S/C32H37F2N3O6/c1-19-16-37(11-7-26(19)38)12-10-32(40)8-5-22(6-9-32)35-31(39)43-29-15-23-25(36-29)3-2-4-27(23)41-17-20-18-42-28-14-21(33)13-24(34)30(20)28/h2-4,13-15,18-19,22,26,36,38,40H,5-12,16-17H2,1H3,(H,35,39)/t19-,22?,26-,32?/m0/s1
InChIKeyFETCPONGSINYOM-VLNRYSKZSA-N
XLogP5.63
TPSA120.19 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500597.66
LogP ≤ 55.63
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [4-[(4,6-difluoro-1-benzofuran-3-yl)methoxy]-1H-indol-2-yl] N-[4-hydroxy-4-[2-[(3S,4S)-4-hydroxy-3-methylpiperidin-1-yl]ethyl]cyclohexyl]carbamate?
The IUPAC name of [4-[(4,6-difluoro-1-benzofuran-3-yl)methoxy]-1H-indol-2-yl] N-[4-hydroxy-4-[2-[(3S,4S)-4-hydroxy-3-methylpiperidin-1-yl]ethyl]cyclohexyl]carbamate (CID 67361000) is [4-[(4,6-difluoro-1-benzofuran-3-yl)methoxy]-1H-indol-2-yl] N-[4-hydroxy-4-[2-[(3S,4S)-4-hydroxy-3-methylpiperidin-1-yl]ethyl]cyclohexyl]carbamate.
What is the SMILES notation for [4-[(4,6-difluoro-1-benzofuran-3-yl)methoxy]-1H-indol-2-yl] N-[4-hydroxy-4-[2-[(3S,4S)-4-hydroxy-3-methylpiperidin-1-yl]ethyl]cyclohexyl]carbamate?
The canonical SMILES for [4-[(4,6-difluoro-1-benzofuran-3-yl)methoxy]-1H-indol-2-yl] N-[4-hydroxy-4-[2-[(3S,4S)-4-hydroxy-3-methylpiperidin-1-yl]ethyl]cyclohexyl]carbamate is C[C@H]1CN(CCC2(O)CCC(NC(=O)Oc3cc4c(OCc5coc6cc(F)cc(F)c56)cccc4[nH]3)CC2)CC[C@@H]1O.
What is the InChIKey of [4-[(4,6-difluoro-1-benzofuran-3-yl)methoxy]-1H-indol-2-yl] N-[4-hydroxy-4-[2-[(3S,4S)-4-hydroxy-3-methylpiperidin-1-yl]ethyl]cyclohexyl]carbamate?
The InChIKey is FETCPONGSINYOM-VLNRYSKZSA-N. The full InChI is InChI=1S/C32H37F2N3O6/c1-19-16-37(11-7-26(19)38)12-10-32(40)8-5-22(6-9-32)35-31(39)43-29-15-23-25(36-29)3-2-4-27(23)41-17-20-18-42-28-14-21(33)13-24(34)30(20)28/h2-4,13-15,18-19,22,26,36,38,40H,5-12,16-17H2,1H3,(H,35,39)/t19-,22?,26-,32?/m0/s1.
What are the key properties of [4-[(4,6-difluoro-1-benzofuran-3-yl)methoxy]-1H-indol-2-yl] N-[4-hydroxy-4-[2-[(3S,4S)-4-hydroxy-3-methylpiperidin-1-yl]ethyl]cyclohexyl]carbamate?
[4-[(4,6-difluoro-1-benzofuran-3-yl)methoxy]-1H-indol-2-yl] N-[4-hydroxy-4-[2-[(3S,4S)-4-hydroxy-3-methylpiperidin-1-yl]ethyl]cyclohexyl]carbamate has a molecular weight of 597.66 g/mol, XLogP of 5.63, 8 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(4,6-difluoro-1-benzofuran-3-yl)methoxy]-1H-indol-2-yl] N-[4-hydroxy-4-[2-[(3S,4S)-4-hydroxy-3-methylpiperidin-1-yl]ethyl]cyclohexyl]carbamate is sourced from PubChem (CID 67361000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).