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

C33H38FN3O7 — CID 67362100

IUPAC3-[1-carbamoyl-4-hydroxy-4-[2-[(3S,4S)-4-hydroxy-3-methylpiperidin-1-yl]ethyl]cyclohexyl]-4-[(6-fluoro-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)ccc56)c34)CC2)CC[C@@H]1O
InChIInChI=1S/C33H38FN3O7/c1-19-16-37(13-7-24(19)38)14-12-32(42)8-10-33(11-9-32,31(35)41)28-27-23(36-29(28)30(39)40)3-2-4-25(27)43-17-20-18-44-26-15-21(34)5-6-22(20)26/h2-6,15,18-19,24,36,38,42H,7-14,16-17H2,1H3,(H2,35,41)(H,39,40)/t19-,24-,32?,33?/m0/s1
InChIKeyBCQSEDATULTOJZ-LFWRCRNASA-N
MW607.68 g/mol
LogP4.45
Rot. Bonds9

About 3-[1-carbamoyl-4-hydroxy-4-[2-[(3S,4S)-4-hydroxy-3-methylpiperidin-1-yl]ethyl]cyclohexyl]-4-[(6-fluoro-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-[(6-fluoro-1-benzofuran-3-yl)methoxy]-1H-indole-2-carboxylic acid (PubChem CID 67362100) has the molecular formula C33H38FN3O7 and a molecular weight of 607.68 g/mol. Its IUPAC name is 3-[1-carbamoyl-4-hydroxy-4-[2-[(3S,4S)-4-hydroxy-3-methylpiperidin-1-yl]ethyl]cyclohexyl]-4-[(6-fluoro-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-[(6-fluoro-1-benzofuran-3-yl)methoxy]-1H-indole-2-carboxylic acid
PubChem CID67362100
Molecular FormulaC33H38FN3O7
Molecular Weight607.68 g/mol
Exact Mass607.27
IUPAC Name3-[1-carbamoyl-4-hydroxy-4-[2-[(3S,4S)-4-hydroxy-3-methylpiperidin-1-yl]ethyl]cyclohexyl]-4-[(6-fluoro-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)ccc56)c34)CC2)CC[C@@H]1O
InChIInChI=1S/C33H38FN3O7/c1-19-16-37(13-7-24(19)38)14-12-32(42)8-10-33(11-9-32,31(35)41)28-27-23(36-29(28)30(39)40)3-2-4-25(27)43-17-20-18-44-26-15-21(34)5-6-22(20)26/h2-6,15,18-19,24,36,38,42H,7-14,16-17H2,1H3,(H2,35,41)(H,39,40)/t19-,24-,32?,33?/m0/s1
InChIKeyBCQSEDATULTOJZ-LFWRCRNASA-N
XLogP4.45
TPSA162.25 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500607.68
LogP ≤ 54.45
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-[(6-fluoro-1-benzofuran-3-yl)methoxy]-1H-indole-2-carboxylic acid with MolForge

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Related Compounds

6-[(5-acetyl-2-fluorophenyl)methyl]-4-fluoro-8-(2-oxo-1H-pyridin-3-yl)furo[2,3-e]indole-7-carboxylic acid
CID 68263702
6-[(2,5-difluorophenyl)methyl]-3-methyl-8-(2-oxo-1H-pyridin-3-yl)furo[2,3-e]indole-7-carboxylic acid
CID 25173785
6-[(2,5-difluorophenyl)methyl]-3-ethyl-8-(2-oxo-1H-pyridin-3-yl)furo[2,3-e]indole-7-carboxylic acid
CID 25173301
6-[(2-fluorophenyl)methyl]-8-(2-oxo-1H-pyridin-3-yl)furo[2,3-e]indole-7-carboxylic acid
CID 24851672
3-ethyl-6-[(2-fluorophenyl)methyl]-8-(2-oxo-1H-pyridin-3-yl)furo[2,3-e]indole-7-carboxylic acid
CID 25173544
6-[(2-fluoro-3-methyl-phenyl)methyl]-3-methyl-8-(2-oxo-1H-pyridin-3-yl)furo[2,3-e]indole-7-carboxylic acid
CID 25173703
4-fluoro-8-(2-oxo-1H-pyridin-3-yl)-6-[(2-oxo-1H-quinolin-4-yl)methyl]furo[2,3-e]indole-7-carboxylic acid
CID 44548752
6-[[3-(aminomethyl)phenyl]methyl]-4-fluoro-8-(2-oxo-1H-pyridin-3-yl)furo[2,3-e]indole-7-carboxylic acid
CID 49774146
6-[[4-(aminomethyl)phenyl]methyl]-4-fluoro-8-(2-oxo-1H-pyridin-3-yl)furo[2,3-e]indole-7-carboxylic acid
CID 49774147
4-fluoro-6-[(5-methyl-2-oxo-1H-pyridin-4-yl)methyl]-8-(2-oxo-1H-pyridin-3-yl)furo[2,3-e]indole-7-carboxylic acid
CID 49774148
4-fluoro-6-[(2-fluoro-3-methyl-phenyl)methyl]-8-(2-oxo-1H-pyridin-3-yl)furo[2,3-e]indole-7-carboxylic acid
CID 49774149
6-[(3-carbamoylphenyl)methyl]-4-fluoro-8-(2-oxo-1H-pyridin-3-yl)furo[2,3-e]indole-7-carboxylic acid
CID 49774155

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-[(6-fluoro-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-[(6-fluoro-1-benzofuran-3-yl)methoxy]-1H-indole-2-carboxylic acid (CID 67362100) is 3-[1-carbamoyl-4-hydroxy-4-[2-[(3S,4S)-4-hydroxy-3-methylpiperidin-1-yl]ethyl]cyclohexyl]-4-[(6-fluoro-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-[(6-fluoro-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-[(6-fluoro-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)ccc56)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-[(6-fluoro-1-benzofuran-3-yl)methoxy]-1H-indole-2-carboxylic acid?
The InChIKey is BCQSEDATULTOJZ-LFWRCRNASA-N. The full InChI is InChI=1S/C33H38FN3O7/c1-19-16-37(13-7-24(19)38)14-12-32(42)8-10-33(11-9-32,31(35)41)28-27-23(36-29(28)30(39)40)3-2-4-25(27)43-17-20-18-44-26-15-21(34)5-6-22(20)26/h2-6,15,18-19,24,36,38,42H,7-14,16-17H2,1H3,(H2,35,41)(H,39,40)/t19-,24-,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-[(6-fluoro-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-[(6-fluoro-1-benzofuran-3-yl)methoxy]-1H-indole-2-carboxylic acid has a molecular weight of 607.68 g/mol, XLogP of 4.45, 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-[(6-fluoro-1-benzofuran-3-yl)methoxy]-1H-indole-2-carboxylic acid is sourced from PubChem (CID 67362100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).