(3S,4S)-1-[2-(4-amino-1-hydroxycyclohexyl)ethyl]-3-methylpiperidin-4-ol;4-[(5-chloro-1-benzofuran-3-yl)methoxy]-1H-indole-2-carboxylic acid

C32H40ClN3O6 — CID 172824204

IUPAC(3S,4S)-1-[2-(4-amino-1-hydroxycyclohexyl)ethyl]-3-methylpiperidin-4-ol;4-[(5-chloro-1-benzofuran-3-yl)methoxy]-1H-indole-2-carboxylic acid
SMILESC[C@H]1CN(CCC2(O)CCC(N)CC2)CC[C@@H]1O.O=C(O)c1cc2c(OCc3coc4ccc(Cl)cc34)cccc2[nH]1
InChIInChI=1S/C18H12ClNO4.C14H28N2O2/c19-11-4-5-17-12(6-11)10(9-24-17)8-23-16-3-1-2-14-13(16)7-15(20-14)18(21)22;1-11-10-16(8-4-13(11)17)9-7-14(18)5-2-12(15)3-6-14/h1-7,9,20H,8H2,(H,21,22);11-13,17-18H,2-10,15H2,1H3/t;11-,12?,13-,14?/m.0/s1
InChIKeyUQELZCAHNHBQOM-UUZGHSBOSA-N
MW598.14 g/mol
LogP5.56
Rot. Bonds7

About (3S,4S)-1-[2-(4-amino-1-hydroxycyclohexyl)ethyl]-3-methylpiperidin-4-ol;4-[(5-chloro-1-benzofuran-3-yl)methoxy]-1H-indole-2-carboxylic acid

(3S,4S)-1-[2-(4-amino-1-hydroxycyclohexyl)ethyl]-3-methylpiperidin-4-ol;4-[(5-chloro-1-benzofuran-3-yl)methoxy]-1H-indole-2-carboxylic acid (PubChem CID 172824204) has the molecular formula C32H40ClN3O6 and a molecular weight of 598.14 g/mol. Its IUPAC name is (3S,4S)-1-[2-(4-amino-1-hydroxycyclohexyl)ethyl]-3-methylpiperidin-4-ol;4-[(5-chloro-1-benzofuran-3-yl)methoxy]-1H-indole-2-carboxylic acid.

Molecular Properties

Compound Name(3S,4S)-1-[2-(4-amino-1-hydroxycyclohexyl)ethyl]-3-methylpiperidin-4-ol;4-[(5-chloro-1-benzofuran-3-yl)methoxy]-1H-indole-2-carboxylic acid
PubChem CID172824204
Molecular FormulaC32H40ClN3O6
Molecular Weight598.14 g/mol
Exact Mass597.26
IUPAC Name(3S,4S)-1-[2-(4-amino-1-hydroxycyclohexyl)ethyl]-3-methylpiperidin-4-ol;4-[(5-chloro-1-benzofuran-3-yl)methoxy]-1H-indole-2-carboxylic acid
SMILESC[C@H]1CN(CCC2(O)CCC(N)CC2)CC[C@@H]1O.O=C(O)c1cc2c(OCc3coc4ccc(Cl)cc34)cccc2[nH]1
InChIInChI=1S/C18H12ClNO4.C14H28N2O2/c19-11-4-5-17-12(6-11)10(9-24-17)8-23-16-3-1-2-14-13(16)7-15(20-14)18(21)22;1-11-10-16(8-4-13(11)17)9-7-14(18)5-2-12(15)3-6-14/h1-7,9,20H,8H2,(H,21,22);11-13,17-18H,2-10,15H2,1H3/t;11-,12?,13-,14?/m.0/s1
InChIKeyUQELZCAHNHBQOM-UUZGHSBOSA-N
XLogP5.56
TPSA145.18 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500598.14
LogP ≤ 55.56
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Analyze (3S,4S)-1-[2-(4-amino-1-hydroxycyclohexyl)ethyl]-3-methylpiperidin-4-ol;4-[(5-chloro-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 (3S,4S)-1-[2-(4-amino-1-hydroxycyclohexyl)ethyl]-3-methylpiperidin-4-ol;4-[(5-chloro-1-benzofuran-3-yl)methoxy]-1H-indole-2-carboxylic acid?
The IUPAC name of (3S,4S)-1-[2-(4-amino-1-hydroxycyclohexyl)ethyl]-3-methylpiperidin-4-ol;4-[(5-chloro-1-benzofuran-3-yl)methoxy]-1H-indole-2-carboxylic acid (CID 172824204) is (3S,4S)-1-[2-(4-amino-1-hydroxycyclohexyl)ethyl]-3-methylpiperidin-4-ol;4-[(5-chloro-1-benzofuran-3-yl)methoxy]-1H-indole-2-carboxylic acid.
What is the SMILES notation for (3S,4S)-1-[2-(4-amino-1-hydroxycyclohexyl)ethyl]-3-methylpiperidin-4-ol;4-[(5-chloro-1-benzofuran-3-yl)methoxy]-1H-indole-2-carboxylic acid?
The canonical SMILES for (3S,4S)-1-[2-(4-amino-1-hydroxycyclohexyl)ethyl]-3-methylpiperidin-4-ol;4-[(5-chloro-1-benzofuran-3-yl)methoxy]-1H-indole-2-carboxylic acid is C[C@H]1CN(CCC2(O)CCC(N)CC2)CC[C@@H]1O.O=C(O)c1cc2c(OCc3coc4ccc(Cl)cc34)cccc2[nH]1.
What is the InChIKey of (3S,4S)-1-[2-(4-amino-1-hydroxycyclohexyl)ethyl]-3-methylpiperidin-4-ol;4-[(5-chloro-1-benzofuran-3-yl)methoxy]-1H-indole-2-carboxylic acid?
The InChIKey is UQELZCAHNHBQOM-UUZGHSBOSA-N. The full InChI is InChI=1S/C18H12ClNO4.C14H28N2O2/c19-11-4-5-17-12(6-11)10(9-24-17)8-23-16-3-1-2-14-13(16)7-15(20-14)18(21)22;1-11-10-16(8-4-13(11)17)9-7-14(18)5-2-12(15)3-6-14/h1-7,9,20H,8H2,(H,21,22);11-13,17-18H,2-10,15H2,1H3/t;11-,12?,13-,14?/m.0/s1.
What are the key properties of (3S,4S)-1-[2-(4-amino-1-hydroxycyclohexyl)ethyl]-3-methylpiperidin-4-ol;4-[(5-chloro-1-benzofuran-3-yl)methoxy]-1H-indole-2-carboxylic acid?
(3S,4S)-1-[2-(4-amino-1-hydroxycyclohexyl)ethyl]-3-methylpiperidin-4-ol;4-[(5-chloro-1-benzofuran-3-yl)methoxy]-1H-indole-2-carboxylic acid has a molecular weight of 598.14 g/mol, XLogP of 5.56, 7 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-1-[2-(4-amino-1-hydroxycyclohexyl)ethyl]-3-methylpiperidin-4-ol;4-[(5-chloro-1-benzofuran-3-yl)methoxy]-1H-indole-2-carboxylic acid is sourced from PubChem (CID 172824204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).