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

C34H30FN5O2 — CID 166135176

IUPAC3-[4-(4-aminopiperidin-1-yl)phenyl]-5-cyano-N-[(R)-(5-fluoro-2-hydroxyphenyl)-(1H-indol-2-yl)methyl]benzamide
SMILESN#Cc1cc(C(=O)N[C@@H](c2cc3ccccc3[nH]2)c2cc(F)ccc2O)cc(-c2ccc(N3CCC(N)CC3)cc2)c1
InChIInChI=1S/C34H30FN5O2/c35-26-7-10-32(41)29(19-26)33(31-18-23-3-1-2-4-30(23)38-31)39-34(42)25-16-21(20-36)15-24(17-25)22-5-8-28(9-6-22)40-13-11-27(37)12-14-40/h1-10,15-19,27,33,38,41H,11-14,37H2,(H,39,42)/t33-/m1/s1
InChIKeyURESXPOMOZHWAJ-MGBGTMOVSA-N
MW559.65 g/mol
LogP6.00
Rot. Bonds6

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

3-[4-(4-aminopiperidin-1-yl)phenyl]-5-cyano-N-[(R)-(5-fluoro-2-hydroxyphenyl)-(1H-indol-2-yl)methyl]benzamide (PubChem CID 166135176) has the molecular formula C34H30FN5O2 and a molecular weight of 559.65 g/mol. Its IUPAC name is 3-[4-(4-aminopiperidin-1-yl)phenyl]-5-cyano-N-[(R)-(5-fluoro-2-hydroxyphenyl)-(1H-indol-2-yl)methyl]benzamide.

Molecular Properties

Compound Name3-[4-(4-aminopiperidin-1-yl)phenyl]-5-cyano-N-[(R)-(5-fluoro-2-hydroxyphenyl)-(1H-indol-2-yl)methyl]benzamide
PubChem CID166135176
Molecular FormulaC34H30FN5O2
Molecular Weight559.65 g/mol
Exact Mass559.24
IUPAC Name3-[4-(4-aminopiperidin-1-yl)phenyl]-5-cyano-N-[(R)-(5-fluoro-2-hydroxyphenyl)-(1H-indol-2-yl)methyl]benzamide
SMILESN#Cc1cc(C(=O)N[C@@H](c2cc3ccccc3[nH]2)c2cc(F)ccc2O)cc(-c2ccc(N3CCC(N)CC3)cc2)c1
InChIInChI=1S/C34H30FN5O2/c35-26-7-10-32(41)29(19-26)33(31-18-23-3-1-2-4-30(23)38-31)39-34(42)25-16-21(20-36)15-24(17-25)22-5-8-28(9-6-22)40-13-11-27(37)12-14-40/h1-10,15-19,27,33,38,41H,11-14,37H2,(H,39,42)/t33-/m1/s1
InChIKeyURESXPOMOZHWAJ-MGBGTMOVSA-N
XLogP6.00
TPSA118.17 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500559.65
LogP ≤ 56.00
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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Related Compounds

3-{4-[4-(4-Hydroxy-phenyl)-piperazin-1-yl]-butyl}-1H-indole-5-carboxylic acid amide
CID 11429291
2-(3,5-dimethylphenyl)-N,N-diethyl-3-[2-[4-(4-hydroxyphenyl)butylamino]ethyl]-1H-indole-5-carboxamide
CID 44293366
(2-(3,5-Dimethyl-phenyl)-3-{2-[4-(4-hydroxy-phenyl)-butylamino]-ethyl}-1H-indol-5-yl)-morpholin-4-yl-methanone
CID 9936667
6-(3-hydroxyphenyl)-3-(5-(piperidin-1-ylmethyl)-1H-indol-2-yl)quinolin-2(1H)-one
CID 44419975
(6S)-6-benzyl-1-[(3-hydroxyphenyl)methyl]-4-(5-methyl-1H-indole-2-carbonyl)piperazin-2-one
CID 122600810
(3Z)-2,3-Dihydro-N,N-dimethyl-2-oxo-3-[phenyl[[4-(1-piperidinylmethyl)phenyl]amino]methylene]-1H-indole-5-carboxamide
CID 135415873
3-z-[1-(4-(Piperidin-1-yl-methyl)-anilino)-1-phenyl-methylene]-6-ethylcarbamoyl-2-indolinone
CID 135837680
3-z-[1-(4-(Piperidin-1-yl-methyl)-anilino)-1-phenyl-methylene]-6-diethylcarbamoyl-2-indolinone
CID 135837710
N-butyl-2-hydroxy-3-[C-phenyl-N-[4-(piperidin-1-ylmethyl)phenyl]carbonimidoyl]-1H-indole-6-carboxamide
CID 136032543
2-hydroxy-N-methyl-3-[N-[4-[methyl-[2-(4-methylpiperazin-1-yl)acetyl]amino]phenyl]-C-phenylcarbonimidoyl]-1H-indole-5-carboxamide
CID 137293686
N-[4-[[(5-acetyl-2-hydroxy-1H-indol-3-yl)-phenylmethylidene]amino]phenyl]-N-methyl-2-(4-methylpiperazin-1-yl)acetamide
CID 137301775
2-hydroxy-N,N-dimethyl-3-[N-[4-[methyl-[2-(4-methylpiperazin-1-yl)acetyl]amino]phenyl]-C-phenylcarbonimidoyl]-1H-indole-5-carboxamide
CID 137638498

Frequently Asked Questions

What is the IUPAC name of 3-[4-(4-aminopiperidin-1-yl)phenyl]-5-cyano-N-[(R)-(5-fluoro-2-hydroxyphenyl)-(1H-indol-2-yl)methyl]benzamide?
The IUPAC name of 3-[4-(4-aminopiperidin-1-yl)phenyl]-5-cyano-N-[(R)-(5-fluoro-2-hydroxyphenyl)-(1H-indol-2-yl)methyl]benzamide (CID 166135176) is 3-[4-(4-aminopiperidin-1-yl)phenyl]-5-cyano-N-[(R)-(5-fluoro-2-hydroxyphenyl)-(1H-indol-2-yl)methyl]benzamide.
What is the SMILES notation for 3-[4-(4-aminopiperidin-1-yl)phenyl]-5-cyano-N-[(R)-(5-fluoro-2-hydroxyphenyl)-(1H-indol-2-yl)methyl]benzamide?
The canonical SMILES for 3-[4-(4-aminopiperidin-1-yl)phenyl]-5-cyano-N-[(R)-(5-fluoro-2-hydroxyphenyl)-(1H-indol-2-yl)methyl]benzamide is N#Cc1cc(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]-5-cyano-N-[(R)-(5-fluoro-2-hydroxyphenyl)-(1H-indol-2-yl)methyl]benzamide?
The InChIKey is URESXPOMOZHWAJ-MGBGTMOVSA-N. The full InChI is InChI=1S/C34H30FN5O2/c35-26-7-10-32(41)29(19-26)33(31-18-23-3-1-2-4-30(23)38-31)39-34(42)25-16-21(20-36)15-24(17-25)22-5-8-28(9-6-22)40-13-11-27(37)12-14-40/h1-10,15-19,27,33,38,41H,11-14,37H2,(H,39,42)/t33-/m1/s1.
What are the key properties of 3-[4-(4-aminopiperidin-1-yl)phenyl]-5-cyano-N-[(R)-(5-fluoro-2-hydroxyphenyl)-(1H-indol-2-yl)methyl]benzamide?
3-[4-(4-aminopiperidin-1-yl)phenyl]-5-cyano-N-[(R)-(5-fluoro-2-hydroxyphenyl)-(1H-indol-2-yl)methyl]benzamide has a molecular weight of 559.65 g/mol, XLogP of 6.00, 6 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]-5-cyano-N-[(R)-(5-fluoro-2-hydroxyphenyl)-(1H-indol-2-yl)methyl]benzamide is sourced from PubChem (CID 166135176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).