3-[4-(4-aminopiperidin-1-yl)phenyl]-N-[(R)-(5-fluoro-2-hydroxyphenyl)-(1H-indol-2-yl)methyl]-5-methylsulfanylbenzamide

C34H33FN4O2S — CID 166135166

IUPAC3-[4-(4-aminopiperidin-1-yl)phenyl]-N-[(R)-(5-fluoro-2-hydroxyphenyl)-(1H-indol-2-yl)methyl]-5-methylsulfanylbenzamide
SMILESCSc1cc(C(=O)N[C@@H](c2cc3ccccc3[nH]2)c2cc(F)ccc2O)cc(-c2ccc(N3CCC(N)CC3)cc2)c1
InChIInChI=1S/C34H33FN4O2S/c1-42-28-17-23(21-6-9-27(10-7-21)39-14-12-26(36)13-15-39)16-24(18-28)34(41)38-33(29-20-25(35)8-11-32(29)40)31-19-22-4-2-3-5-30(22)37-31/h2-11,16-20,26,33,37,40H,12-15,36H2,1H3,(H,38,41)/t33-/m1/s1
InChIKeyDDUHXURMZBUQQN-MGBGTMOVSA-N
MW580.73 g/mol
LogP6.85
Rot. Bonds7

About 3-[4-(4-aminopiperidin-1-yl)phenyl]-N-[(R)-(5-fluoro-2-hydroxyphenyl)-(1H-indol-2-yl)methyl]-5-methylsulfanylbenzamide

3-[4-(4-aminopiperidin-1-yl)phenyl]-N-[(R)-(5-fluoro-2-hydroxyphenyl)-(1H-indol-2-yl)methyl]-5-methylsulfanylbenzamide (PubChem CID 166135166) has the molecular formula C34H33FN4O2S and a molecular weight of 580.73 g/mol. Its IUPAC name is 3-[4-(4-aminopiperidin-1-yl)phenyl]-N-[(R)-(5-fluoro-2-hydroxyphenyl)-(1H-indol-2-yl)methyl]-5-methylsulfanylbenzamide.

Molecular Properties

Compound Name3-[4-(4-aminopiperidin-1-yl)phenyl]-N-[(R)-(5-fluoro-2-hydroxyphenyl)-(1H-indol-2-yl)methyl]-5-methylsulfanylbenzamide
PubChem CID166135166
Molecular FormulaC34H33FN4O2S
Molecular Weight580.73 g/mol
Exact Mass580.23
IUPAC Name3-[4-(4-aminopiperidin-1-yl)phenyl]-N-[(R)-(5-fluoro-2-hydroxyphenyl)-(1H-indol-2-yl)methyl]-5-methylsulfanylbenzamide
SMILESCSc1cc(C(=O)N[C@@H](c2cc3ccccc3[nH]2)c2cc(F)ccc2O)cc(-c2ccc(N3CCC(N)CC3)cc2)c1
InChIInChI=1S/C34H33FN4O2S/c1-42-28-17-23(21-6-9-27(10-7-21)39-14-12-26(36)13-15-39)16-24(18-28)34(41)38-33(29-20-25(35)8-11-32(29)40)31-19-22-4-2-3-5-30(22)37-31/h2-11,16-20,26,33,37,40H,12-15,36H2,1H3,(H,38,41)/t33-/m1/s1
InChIKeyDDUHXURMZBUQQN-MGBGTMOVSA-N
XLogP6.85
TPSA94.38 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500580.73
LogP ≤ 56.85
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[4-(4-aminopiperidin-1-yl)phenyl]-N-[(R)-(5-fluoro-2-hydroxyphenyl)-(1H-indol-2-yl)methyl]-5-methylsulfanylbenzamide?
The IUPAC name of 3-[4-(4-aminopiperidin-1-yl)phenyl]-N-[(R)-(5-fluoro-2-hydroxyphenyl)-(1H-indol-2-yl)methyl]-5-methylsulfanylbenzamide (CID 166135166) is 3-[4-(4-aminopiperidin-1-yl)phenyl]-N-[(R)-(5-fluoro-2-hydroxyphenyl)-(1H-indol-2-yl)methyl]-5-methylsulfanylbenzamide.
What is the SMILES notation for 3-[4-(4-aminopiperidin-1-yl)phenyl]-N-[(R)-(5-fluoro-2-hydroxyphenyl)-(1H-indol-2-yl)methyl]-5-methylsulfanylbenzamide?
The canonical SMILES for 3-[4-(4-aminopiperidin-1-yl)phenyl]-N-[(R)-(5-fluoro-2-hydroxyphenyl)-(1H-indol-2-yl)methyl]-5-methylsulfanylbenzamide is CSc1cc(C(=O)N[C@@H](c2cc3ccccc3[nH]2)c2cc(F)ccc2O)cc(-c2ccc(N3CCC(N)CC3)cc2)c1.
What is the InChIKey of 3-[4-(4-aminopiperidin-1-yl)phenyl]-N-[(R)-(5-fluoro-2-hydroxyphenyl)-(1H-indol-2-yl)methyl]-5-methylsulfanylbenzamide?
The InChIKey is DDUHXURMZBUQQN-MGBGTMOVSA-N. The full InChI is InChI=1S/C34H33FN4O2S/c1-42-28-17-23(21-6-9-27(10-7-21)39-14-12-26(36)13-15-39)16-24(18-28)34(41)38-33(29-20-25(35)8-11-32(29)40)31-19-22-4-2-3-5-30(22)37-31/h2-11,16-20,26,33,37,40H,12-15,36H2,1H3,(H,38,41)/t33-/m1/s1.
What are the key properties of 3-[4-(4-aminopiperidin-1-yl)phenyl]-N-[(R)-(5-fluoro-2-hydroxyphenyl)-(1H-indol-2-yl)methyl]-5-methylsulfanylbenzamide?
3-[4-(4-aminopiperidin-1-yl)phenyl]-N-[(R)-(5-fluoro-2-hydroxyphenyl)-(1H-indol-2-yl)methyl]-5-methylsulfanylbenzamide has a molecular weight of 580.73 g/mol, XLogP of 6.85, 7 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(4-aminopiperidin-1-yl)phenyl]-N-[(R)-(5-fluoro-2-hydroxyphenyl)-(1H-indol-2-yl)methyl]-5-methylsulfanylbenzamide is sourced from PubChem (CID 166135166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).