3-[1-carbamoyl-4-hydroxy-4-[2-[(3S,4S)-4-hydroxy-3-methylpiperidin-1-yl]ethyl]cyclohexyl]-4-[(4,6-difluoro-1-benzofuran-3-yl)methoxy]-1H-indole-2-carboxylic acid

C33H37F2N3O7 — CID 67361011

IUPAC3-[1-carbamoyl-4-hydroxy-4-[2-[(3S,4S)-4-hydroxy-3-methylpiperidin-1-yl]ethyl]cyclohexyl]-4-[(4,6-difluoro-1-benzofuran-3-yl)methoxy]-1H-indole-2-carboxylic acid
SMILESC[C@H]1CN(CCC2(O)CCC(C(N)=O)(c3c(C(=O)O)[nH]c4cccc(OCc5coc6cc(F)cc(F)c56)c34)CC2)CC[C@@H]1O
InChIInChI=1S/C33H37F2N3O7/c1-18-15-38(11-5-23(18)39)12-10-32(43)6-8-33(9-7-32,31(36)42)28-27-22(37-29(28)30(40)41)3-2-4-24(27)44-16-19-17-45-25-14-20(34)13-21(35)26(19)25/h2-4,13-14,17-18,23,37,39,43H,5-12,15-16H2,1H3,(H2,36,42)(H,40,41)/t18-,23-,32?,33?/m0/s1
InChIKeyURAOTQFSBKYLAK-SIYGMVDGSA-N
MW625.67 g/mol
LogP4.59
Rot. Bonds9

About 3-[1-carbamoyl-4-hydroxy-4-[2-[(3S,4S)-4-hydroxy-3-methylpiperidin-1-yl]ethyl]cyclohexyl]-4-[(4,6-difluoro-1-benzofuran-3-yl)methoxy]-1H-indole-2-carboxylic acid

3-[1-carbamoyl-4-hydroxy-4-[2-[(3S,4S)-4-hydroxy-3-methylpiperidin-1-yl]ethyl]cyclohexyl]-4-[(4,6-difluoro-1-benzofuran-3-yl)methoxy]-1H-indole-2-carboxylic acid (PubChem CID 67361011) has the molecular formula C33H37F2N3O7 and a molecular weight of 625.67 g/mol. Its IUPAC name is 3-[1-carbamoyl-4-hydroxy-4-[2-[(3S,4S)-4-hydroxy-3-methylpiperidin-1-yl]ethyl]cyclohexyl]-4-[(4,6-difluoro-1-benzofuran-3-yl)methoxy]-1H-indole-2-carboxylic acid.

Molecular Properties

Compound Name3-[1-carbamoyl-4-hydroxy-4-[2-[(3S,4S)-4-hydroxy-3-methylpiperidin-1-yl]ethyl]cyclohexyl]-4-[(4,6-difluoro-1-benzofuran-3-yl)methoxy]-1H-indole-2-carboxylic acid
PubChem CID67361011
Molecular FormulaC33H37F2N3O7
Molecular Weight625.67 g/mol
Exact Mass625.26
IUPAC Name3-[1-carbamoyl-4-hydroxy-4-[2-[(3S,4S)-4-hydroxy-3-methylpiperidin-1-yl]ethyl]cyclohexyl]-4-[(4,6-difluoro-1-benzofuran-3-yl)methoxy]-1H-indole-2-carboxylic acid
SMILESC[C@H]1CN(CCC2(O)CCC(C(N)=O)(c3c(C(=O)O)[nH]c4cccc(OCc5coc6cc(F)cc(F)c56)c34)CC2)CC[C@@H]1O
InChIInChI=1S/C33H37F2N3O7/c1-18-15-38(11-5-23(18)39)12-10-32(43)6-8-33(9-7-32,31(36)42)28-27-22(37-29(28)30(40)41)3-2-4-24(27)44-16-19-17-45-25-14-20(34)13-21(35)26(19)25/h2-4,13-14,17-18,23,37,39,43H,5-12,15-16H2,1H3,(H2,36,42)(H,40,41)/t18-,23-,32?,33?/m0/s1
InChIKeyURAOTQFSBKYLAK-SIYGMVDGSA-N
XLogP4.59
TPSA162.25 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500625.67
LogP ≤ 54.59
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Analyze 3-[1-carbamoyl-4-hydroxy-4-[2-[(3S,4S)-4-hydroxy-3-methylpiperidin-1-yl]ethyl]cyclohexyl]-4-[(4,6-difluoro-1-benzofuran-3-yl)methoxy]-1H-indole-2-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[1-carbamoyl-4-hydroxy-4-[2-[(3S,4S)-4-hydroxy-3-methylpiperidin-1-yl]ethyl]cyclohexyl]-4-[(4,6-difluoro-1-benzofuran-3-yl)methoxy]-1H-indole-2-carboxylic acid?
The IUPAC name of 3-[1-carbamoyl-4-hydroxy-4-[2-[(3S,4S)-4-hydroxy-3-methylpiperidin-1-yl]ethyl]cyclohexyl]-4-[(4,6-difluoro-1-benzofuran-3-yl)methoxy]-1H-indole-2-carboxylic acid (CID 67361011) is 3-[1-carbamoyl-4-hydroxy-4-[2-[(3S,4S)-4-hydroxy-3-methylpiperidin-1-yl]ethyl]cyclohexyl]-4-[(4,6-difluoro-1-benzofuran-3-yl)methoxy]-1H-indole-2-carboxylic acid.
What is the SMILES notation for 3-[1-carbamoyl-4-hydroxy-4-[2-[(3S,4S)-4-hydroxy-3-methylpiperidin-1-yl]ethyl]cyclohexyl]-4-[(4,6-difluoro-1-benzofuran-3-yl)methoxy]-1H-indole-2-carboxylic acid?
The canonical SMILES for 3-[1-carbamoyl-4-hydroxy-4-[2-[(3S,4S)-4-hydroxy-3-methylpiperidin-1-yl]ethyl]cyclohexyl]-4-[(4,6-difluoro-1-benzofuran-3-yl)methoxy]-1H-indole-2-carboxylic acid is C[C@H]1CN(CCC2(O)CCC(C(N)=O)(c3c(C(=O)O)[nH]c4cccc(OCc5coc6cc(F)cc(F)c56)c34)CC2)CC[C@@H]1O.
What is the InChIKey of 3-[1-carbamoyl-4-hydroxy-4-[2-[(3S,4S)-4-hydroxy-3-methylpiperidin-1-yl]ethyl]cyclohexyl]-4-[(4,6-difluoro-1-benzofuran-3-yl)methoxy]-1H-indole-2-carboxylic acid?
The InChIKey is URAOTQFSBKYLAK-SIYGMVDGSA-N. The full InChI is InChI=1S/C33H37F2N3O7/c1-18-15-38(11-5-23(18)39)12-10-32(43)6-8-33(9-7-32,31(36)42)28-27-22(37-29(28)30(40)41)3-2-4-24(27)44-16-19-17-45-25-14-20(34)13-21(35)26(19)25/h2-4,13-14,17-18,23,37,39,43H,5-12,15-16H2,1H3,(H2,36,42)(H,40,41)/t18-,23-,32?,33?/m0/s1.
What are the key properties of 3-[1-carbamoyl-4-hydroxy-4-[2-[(3S,4S)-4-hydroxy-3-methylpiperidin-1-yl]ethyl]cyclohexyl]-4-[(4,6-difluoro-1-benzofuran-3-yl)methoxy]-1H-indole-2-carboxylic acid?
3-[1-carbamoyl-4-hydroxy-4-[2-[(3S,4S)-4-hydroxy-3-methylpiperidin-1-yl]ethyl]cyclohexyl]-4-[(4,6-difluoro-1-benzofuran-3-yl)methoxy]-1H-indole-2-carboxylic acid has a molecular weight of 625.67 g/mol, XLogP of 4.59, 9 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-carbamoyl-4-hydroxy-4-[2-[(3S,4S)-4-hydroxy-3-methylpiperidin-1-yl]ethyl]cyclohexyl]-4-[(4,6-difluoro-1-benzofuran-3-yl)methoxy]-1H-indole-2-carboxylic acid is sourced from PubChem (CID 67361011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).