(3S,4S)-1-[2-(4-aminopiperidin-1-yl)ethyl]-3-methylpiperidin-4-ol;4-[(6-chloro-1-benzofuran-3-yl)methoxy]-1H-indole-2-carboxylic acid

C31H39ClN4O5 — CID 172778905

About (3S,4S)-1-[2-(4-aminopiperidin-1-yl)ethyl]-3-methylpiperidin-4-ol;4-[(6-chloro-1-benzofuran-3-yl)methoxy]-1H-indole-2-carboxylic acid

(3S,4S)-1-[2-(4-aminopiperidin-1-yl)ethyl]-3-methylpiperidin-4-ol;4-[(6-chloro-1-benzofuran-3-yl)methoxy]-1H-indole-2-carboxylic acid (PubChem CID 172778905) has the molecular formula C31H39ClN4O5 and a molecular weight of 583.13 g/mol. Its IUPAC name is (3S,4S)-1-[2-(4-aminopiperidin-1-yl)ethyl]-3-methylpiperidin-4-ol;4-[(6-chloro-1-benzofuran-3-yl)methoxy]-1H-indole-2-carboxylic acid.

Molecular Properties

• Compound Name: (3S,4S)-1-[2-(4-aminopiperidin-1-yl)ethyl]-3-methylpiperidin-4-ol;4-[(6-chloro-1-benzofuran-3-yl)methoxy]-1H-indole-2-carboxylic acid
• PubChem CID: 172778905
• Molecular Formula: C31H39ClN4O5
• Molecular Weight: 583.13 g/mol
• Exact Mass: 582.26
• IUPAC Name: (3S,4S)-1-[2-(4-aminopiperidin-1-yl)ethyl]-3-methylpiperidin-4-ol;4-[(6-chloro-1-benzofuran-3-yl)methoxy]-1H-indole-2-carboxylic acid
• SMILES: C[C@H]1CN(CCN2CCC(N)CC2)CC[C@@H]1O.O=C(O)c1cc2c(OCc3coc4cc(Cl)ccc34)cccc2[nH]1
• InChI: InChI=1S/C18H12ClNO4.C13H27N3O/c19-11-4-5-12-10(9-24-17(12)6-11)8-23-16-3-1-2-14-13(16)7-15(20-14)18(21)22;1-11-10-16(7-4-13(11)17)9-8-15-5-2-12(14)3-6-15/h1-7,9,20H,8H2,(H,21,22);11-13,17H,2-10,14H2,1H3/t;11-,13-/m.0/s1
• InChIKey: NZGSCIYELSUZTK-PJCMSVCPSA-N
• XLogP: 4.96
• TPSA: 128.19 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	583.13
LogP ≤ 5	4.96
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (3S,4S)-1-[2-(4-aminopiperidin-1-yl)ethyl]-3-methylpiperidin-4-ol;4-[(6-chloro-1-benzofuran-3-yl)methoxy]-1H-indole-2-carboxylic acid?

The IUPAC name of (3S,4S)-1-[2-(4-aminopiperidin-1-yl)ethyl]-3-methylpiperidin-4-ol;4-[(6-chloro-1-benzofuran-3-yl)methoxy]-1H-indole-2-carboxylic acid (CID 172778905) is (3S,4S)-1-[2-(4-aminopiperidin-1-yl)ethyl]-3-methylpiperidin-4-ol;4-[(6-chloro-1-benzofuran-3-yl)methoxy]-1H-indole-2-carboxylic acid.

What is the SMILES notation for (3S,4S)-1-[2-(4-aminopiperidin-1-yl)ethyl]-3-methylpiperidin-4-ol;4-[(6-chloro-1-benzofuran-3-yl)methoxy]-1H-indole-2-carboxylic acid?

The canonical SMILES for (3S,4S)-1-[2-(4-aminopiperidin-1-yl)ethyl]-3-methylpiperidin-4-ol;4-[(6-chloro-1-benzofuran-3-yl)methoxy]-1H-indole-2-carboxylic acid is C[C@H]1CN(CCN2CCC(N)CC2)CC[C@@H]1O.O=C(O)c1cc2c(OCc3coc4cc(Cl)ccc34)cccc2[nH]1.

What is the InChIKey of (3S,4S)-1-[2-(4-aminopiperidin-1-yl)ethyl]-3-methylpiperidin-4-ol;4-[(6-chloro-1-benzofuran-3-yl)methoxy]-1H-indole-2-carboxylic acid?

The InChIKey is NZGSCIYELSUZTK-PJCMSVCPSA-N. The full InChI is InChI=1S/C18H12ClNO4.C13H27N3O/c19-11-4-5-12-10(9-24-17(12)6-11)8-23-16-3-1-2-14-13(16)7-15(20-14)18(21)22;1-11-10-16(7-4-13(11)17)9-8-15-5-2-12(14)3-6-15/h1-7,9,20H,8H2,(H,21,22);11-13,17H,2-10,14H2,1H3/t;11-,13-/m.0/s1.

What are the key properties of (3S,4S)-1-[2-(4-aminopiperidin-1-yl)ethyl]-3-methylpiperidin-4-ol;4-[(6-chloro-1-benzofuran-3-yl)methoxy]-1H-indole-2-carboxylic acid?

(3S,4S)-1-[2-(4-aminopiperidin-1-yl)ethyl]-3-methylpiperidin-4-ol;4-[(6-chloro-1-benzofuran-3-yl)methoxy]-1H-indole-2-carboxylic acid has a molecular weight of 583.13 g/mol, XLogP of 4.96, 7 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,4S)-1-[2-(4-aminopiperidin-1-yl)ethyl]-3-methylpiperidin-4-ol;4-[(6-chloro-1-benzofuran-3-yl)methoxy]-1H-indole-2-carboxylic acid is sourced from PubChem (CID 172778905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).