[4-[(6-fluoro-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

C32H38FN3O6 — CID 67360336

IUPAC[4-[(6-fluoro-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)ccc56)cccc4[nH]3)CC2)CC[C@@H]1O
InChIInChI=1S/C32H38FN3O6/c1-20-17-36(13-9-27(20)37)14-12-32(39)10-7-23(8-11-32)34-31(38)42-30-16-25-26(35-30)3-2-4-28(25)40-18-21-19-41-29-15-22(33)5-6-24(21)29/h2-6,15-16,19-20,23,27,35,37,39H,7-14,17-18H2,1H3,(H,34,38)/t20-,23?,27-,32?/m0/s1
InChIKeyYFMVKXBDQJWESS-UZRJRICHSA-N
MW579.67 g/mol
LogP5.49
Rot. Bonds8

About [4-[(6-fluoro-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-[(6-fluoro-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 67360336) has the molecular formula C32H38FN3O6 and a molecular weight of 579.67 g/mol. Its IUPAC name is [4-[(6-fluoro-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-[(6-fluoro-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 CID67360336
Molecular FormulaC32H38FN3O6
Molecular Weight579.67 g/mol
Exact Mass579.27
IUPAC Name[4-[(6-fluoro-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)ccc56)cccc4[nH]3)CC2)CC[C@@H]1O
InChIInChI=1S/C32H38FN3O6/c1-20-17-36(13-9-27(20)37)14-12-32(39)10-7-23(8-11-32)34-31(38)42-30-16-25-26(35-30)3-2-4-28(25)40-18-21-19-41-29-15-22(33)5-6-24(21)29/h2-6,15-16,19-20,23,27,35,37,39H,7-14,17-18H2,1H3,(H,34,38)/t20-,23?,27-,32?/m0/s1
InChIKeyYFMVKXBDQJWESS-UZRJRICHSA-N
XLogP5.49
TPSA120.19 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500579.67
LogP ≤ 55.49
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [4-[(6-fluoro-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-[(6-fluoro-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 67360336) is [4-[(6-fluoro-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-[(6-fluoro-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-[(6-fluoro-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)ccc56)cccc4[nH]3)CC2)CC[C@@H]1O.
What is the InChIKey of [4-[(6-fluoro-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 YFMVKXBDQJWESS-UZRJRICHSA-N. The full InChI is InChI=1S/C32H38FN3O6/c1-20-17-36(13-9-27(20)37)14-12-32(39)10-7-23(8-11-32)34-31(38)42-30-16-25-26(35-30)3-2-4-28(25)40-18-21-19-41-29-15-22(33)5-6-24(21)29/h2-6,15-16,19-20,23,27,35,37,39H,7-14,17-18H2,1H3,(H,34,38)/t20-,23?,27-,32?/m0/s1.
What are the key properties of [4-[(6-fluoro-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-[(6-fluoro-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 579.67 g/mol, XLogP of 5.49, 8 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(6-fluoro-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 67360336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).