[4-[(3-cyanophenyl)methyl-(1H-indol-5-yl)amino]piperidin-1-yl]-methylborinic acid;3-[[1H-indol-5-yl(piperidin-4-yl)amino]methyl]benzamide

C43H49BN8O2 — CID 159541404

IUPAC[4-[(3-cyanophenyl)methyl-(1H-indol-5-yl)amino]piperidin-1-yl]-methylborinic acid;3-[[1H-indol-5-yl(piperidin-4-yl)amino]methyl]benzamide
SMILESCB(O)N1CCC(N(Cc2cccc(C#N)c2)c2ccc3[nH]ccc3c2)CC1.NC(=O)c1cccc(CN(c2ccc3[nH]ccc3c2)C2CCNCC2)c1
InChIInChI=1S/C22H25BN4O.C21H24N4O/c1-23(28)26-11-8-20(9-12-26)27(16-18-4-2-3-17(13-18)15-24)21-5-6-22-19(14-21)7-10-25-22;22-21(26)17-3-1-2-15(12-17)14-25(18-7-9-23-10-8-18)19-4-5-20-16(13-19)6-11-24-20/h2-7,10,13-14,20,25,28H,8-9,11-12,16H2,1H3;1-6,11-13,18,23-24H,7-10,14H2,(H2,22,26)
InChIKeyMEGJYAHXNWDNCG-UHFFFAOYSA-N
MW720.73 g/mol
LogP6.65
Rot. Bonds10

About [4-[(3-cyanophenyl)methyl-(1H-indol-5-yl)amino]piperidin-1-yl]-methylborinic acid;3-[[1H-indol-5-yl(piperidin-4-yl)amino]methyl]benzamide

[4-[(3-cyanophenyl)methyl-(1H-indol-5-yl)amino]piperidin-1-yl]-methylborinic acid;3-[[1H-indol-5-yl(piperidin-4-yl)amino]methyl]benzamide (PubChem CID 159541404) has the molecular formula C43H49BN8O2 and a molecular weight of 720.73 g/mol. Its IUPAC name is [4-[(3-cyanophenyl)methyl-(1H-indol-5-yl)amino]piperidin-1-yl]-methylborinic acid;3-[[1H-indol-5-yl(piperidin-4-yl)amino]methyl]benzamide.

Molecular Properties

Compound Name[4-[(3-cyanophenyl)methyl-(1H-indol-5-yl)amino]piperidin-1-yl]-methylborinic acid;3-[[1H-indol-5-yl(piperidin-4-yl)amino]methyl]benzamide
PubChem CID159541404
Molecular FormulaC43H49BN8O2
Molecular Weight720.73 g/mol
Exact Mass720.41
IUPAC Name[4-[(3-cyanophenyl)methyl-(1H-indol-5-yl)amino]piperidin-1-yl]-methylborinic acid;3-[[1H-indol-5-yl(piperidin-4-yl)amino]methyl]benzamide
SMILESCB(O)N1CCC(N(Cc2cccc(C#N)c2)c2ccc3[nH]ccc3c2)CC1.NC(=O)c1cccc(CN(c2ccc3[nH]ccc3c2)C2CCNCC2)c1
InChIInChI=1S/C22H25BN4O.C21H24N4O/c1-23(28)26-11-8-20(9-12-26)27(16-18-4-2-3-17(13-18)15-24)21-5-6-22-19(14-21)7-10-25-22;22-21(26)17-3-1-2-15(12-17)14-25(18-7-9-23-10-8-18)19-4-5-20-16(13-19)6-11-24-20/h2-7,10,13-14,20,25,28H,8-9,11-12,16H2,1H3;1-6,11-13,18,23-24H,7-10,14H2,(H2,22,26)
InChIKeyMEGJYAHXNWDNCG-UHFFFAOYSA-N
XLogP6.65
TPSA140.44 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500720.73
LogP ≤ 56.65
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Related Compounds

N-[[4-[(3-cyanophenyl)methyl-piperidin-4-ylamino]phenyl]methyl]acetamide
CID 68972790
3-[4-[N-[(3-cyanophenyl)methyl]-4-(piperazine-1-carbonyl)anilino]piperidin-1-yl]butanamide
CID 68969000
[3-[[1H-indol-5-yl(piperidin-4-yl)amino]methyl]-N-methylsulfonylanilino] 2,2,2-trifluoroacetate
CID 87090275
4-[benzyl(piperidin-4-yl)amino]benzamide
CID 174618733
4-[[1-(4-amino-4-oxobutan-2-yl)piperidin-4-yl]-[(3-cyanophenyl)methyl]amino]-N,N-dimethylbenzamide
CID 68971770
3-[[piperidin-4-yl(propyl)amino]methyl]benzamide;hydrochloride
CID 119933024
3-(1H-indol-5-yloxymethyl)benzamide
CID 80641446
3-cyano-N-piperidin-4-yl-N-propylbenzamide
CID 60806422
3-[N-[(3-cyanophenyl)methyl]-3-cyclopentyloxy-4-methoxyanilino]benzoic acid
CID 59179032
3-[[(3-cyanophenyl)methyl-methylamino]methyl]benzoic acid
CID 62970028
N-[(3-fluorophenyl)methyl]-N-piperidin-4-yl-1H-indazol-5-amine;2,2,2-trifluoroacetic acid
CID 66650544
3-[(4-amino-3-chloro-N-[(3S)-1-methylpyrrolidin-3-yl]anilino)methyl]benzonitrile
CID 89042062

Frequently Asked Questions

What is the IUPAC name of [4-[(3-cyanophenyl)methyl-(1H-indol-5-yl)amino]piperidin-1-yl]-methylborinic acid;3-[[1H-indol-5-yl(piperidin-4-yl)amino]methyl]benzamide?
The IUPAC name of [4-[(3-cyanophenyl)methyl-(1H-indol-5-yl)amino]piperidin-1-yl]-methylborinic acid;3-[[1H-indol-5-yl(piperidin-4-yl)amino]methyl]benzamide (CID 159541404) is [4-[(3-cyanophenyl)methyl-(1H-indol-5-yl)amino]piperidin-1-yl]-methylborinic acid;3-[[1H-indol-5-yl(piperidin-4-yl)amino]methyl]benzamide.
What is the SMILES notation for [4-[(3-cyanophenyl)methyl-(1H-indol-5-yl)amino]piperidin-1-yl]-methylborinic acid;3-[[1H-indol-5-yl(piperidin-4-yl)amino]methyl]benzamide?
The canonical SMILES for [4-[(3-cyanophenyl)methyl-(1H-indol-5-yl)amino]piperidin-1-yl]-methylborinic acid;3-[[1H-indol-5-yl(piperidin-4-yl)amino]methyl]benzamide is CB(O)N1CCC(N(Cc2cccc(C#N)c2)c2ccc3[nH]ccc3c2)CC1.NC(=O)c1cccc(CN(c2ccc3[nH]ccc3c2)C2CCNCC2)c1.
What is the InChIKey of [4-[(3-cyanophenyl)methyl-(1H-indol-5-yl)amino]piperidin-1-yl]-methylborinic acid;3-[[1H-indol-5-yl(piperidin-4-yl)amino]methyl]benzamide?
The InChIKey is MEGJYAHXNWDNCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25BN4O.C21H24N4O/c1-23(28)26-11-8-20(9-12-26)27(16-18-4-2-3-17(13-18)15-24)21-5-6-22-19(14-21)7-10-25-22;22-21(26)17-3-1-2-15(12-17)14-25(18-7-9-23-10-8-18)19-4-5-20-16(13-19)6-11-24-20/h2-7,10,13-14,20,25,28H,8-9,11-12,16H2,1H3;1-6,11-13,18,23-24H,7-10,14H2,(H2,22,26).
What are the key properties of [4-[(3-cyanophenyl)methyl-(1H-indol-5-yl)amino]piperidin-1-yl]-methylborinic acid;3-[[1H-indol-5-yl(piperidin-4-yl)amino]methyl]benzamide?
[4-[(3-cyanophenyl)methyl-(1H-indol-5-yl)amino]piperidin-1-yl]-methylborinic acid;3-[[1H-indol-5-yl(piperidin-4-yl)amino]methyl]benzamide has a molecular weight of 720.73 g/mol, XLogP of 6.65, 10 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(3-cyanophenyl)methyl-(1H-indol-5-yl)amino]piperidin-1-yl]-methylborinic acid;3-[[1H-indol-5-yl(piperidin-4-yl)amino]methyl]benzamide is sourced from PubChem (CID 159541404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).