N-[3-(1H-indol-3-yl)-1-[4-[(3-methylphenyl)methyl]piperazin-1-yl]-1-oxopropan-2-yl]-2-methylpropanamide

C27H34N4O2 — CID 55650708

IUPACN-[3-(1H-indol-3-yl)-1-[4-[(3-methylphenyl)methyl]piperazin-1-yl]-1-oxopropan-2-yl]-2-methylpropanamide
SMILESCc1cccc(CN2CCN(C(=O)C(Cc3c[nH]c4ccccc34)NC(=O)C(C)C)CC2)c1
InChIInChI=1S/C27H34N4O2/c1-19(2)26(32)29-25(16-22-17-28-24-10-5-4-9-23(22)24)27(33)31-13-11-30(12-14-31)18-21-8-6-7-20(3)15-21/h4-10,15,17,19,25,28H,11-14,16,18H2,1-3H3,(H,29,32)
InChIKeyJKKHHCRZYUCQBZ-UHFFFAOYSA-N
MW446.60 g/mol
LogP3.50
Rot. Bonds7

About N-[3-(1H-indol-3-yl)-1-[4-[(3-methylphenyl)methyl]piperazin-1-yl]-1-oxopropan-2-yl]-2-methylpropanamide

N-[3-(1H-indol-3-yl)-1-[4-[(3-methylphenyl)methyl]piperazin-1-yl]-1-oxopropan-2-yl]-2-methylpropanamide (PubChem CID 55650708) has the molecular formula C27H34N4O2 and a molecular weight of 446.60 g/mol. Its IUPAC name is N-[3-(1H-indol-3-yl)-1-[4-[(3-methylphenyl)methyl]piperazin-1-yl]-1-oxopropan-2-yl]-2-methylpropanamide.

Molecular Properties

Compound NameN-[3-(1H-indol-3-yl)-1-[4-[(3-methylphenyl)methyl]piperazin-1-yl]-1-oxopropan-2-yl]-2-methylpropanamide
PubChem CID55650708
Molecular FormulaC27H34N4O2
Molecular Weight446.60 g/mol
Exact Mass446.27
IUPAC NameN-[3-(1H-indol-3-yl)-1-[4-[(3-methylphenyl)methyl]piperazin-1-yl]-1-oxopropan-2-yl]-2-methylpropanamide
SMILESCc1cccc(CN2CCN(C(=O)C(Cc3c[nH]c4ccccc34)NC(=O)C(C)C)CC2)c1
InChIInChI=1S/C27H34N4O2/c1-19(2)26(32)29-25(16-22-17-28-24-10-5-4-9-23(22)24)27(33)31-13-11-30(12-14-31)18-21-8-6-7-20(3)15-21/h4-10,15,17,19,25,28H,11-14,16,18H2,1-3H3,(H,29,32)
InChIKeyJKKHHCRZYUCQBZ-UHFFFAOYSA-N
XLogP3.50
TPSA68.44 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.60
LogP ≤ 53.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

N-[3-(1H-indol-3-yl)-1-[4-(2-methylpropanoyl)piperazin-1-yl]-1-oxopropan-2-yl]-2-methylpropanamide
CID 55647922
N-[1-(azepan-1-yl)-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-2-methylpropanamide
CID 55647817
N-[3-(1H-indol-3-yl)-1-oxo-1-piperidin-1-ylpropan-2-yl]-2-methylpropanamide
CID 42698643
N-[3-(1H-indol-3-yl)-1-[[3-(morpholin-4-ylmethyl)phenyl]methylamino]-1-oxopropan-2-yl]-2-methylpropanamide
CID 55970141
N-[(2R)-1-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-2-methylpropanamide
CID 39878211
N-[(2R)-1-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-2-methylpropanamide
CID 39878210
N-[1-[[1-[(3,4-difluorophenyl)methyl]piperidin-4-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-2-methylpropanamide
CID 55950440
1-[1-(4-ethylpiperazin-1-yl)-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-3-naphthalen-1-ylurea
CID 42707349
(2R)-2-[[2-(4-benzylpiperazin-1-yl)acetyl]amino]-3-(1H-indol-3-yl)-N-(2-phenylethyl)propanamide
CID 10918400
N-[(3,5-difluorophenyl)methyl]-N'-[3-(1H-indol-3-yl)-1-oxo-1-piperidin-1-ylpropan-2-yl]-2-methylpropanediamide
CID 69283624
3-(1H-indol-3-yl)-2-(2-methylpropanoylamino)propanoic acid
CID 582733
N-[(2S)-1-(2,3-dihydroindol-1-yl)-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-2-methylpropanamide
CID 39894229

Frequently Asked Questions

What is the IUPAC name of N-[3-(1H-indol-3-yl)-1-[4-[(3-methylphenyl)methyl]piperazin-1-yl]-1-oxopropan-2-yl]-2-methylpropanamide?
The IUPAC name of N-[3-(1H-indol-3-yl)-1-[4-[(3-methylphenyl)methyl]piperazin-1-yl]-1-oxopropan-2-yl]-2-methylpropanamide (CID 55650708) is N-[3-(1H-indol-3-yl)-1-[4-[(3-methylphenyl)methyl]piperazin-1-yl]-1-oxopropan-2-yl]-2-methylpropanamide.
What is the SMILES notation for N-[3-(1H-indol-3-yl)-1-[4-[(3-methylphenyl)methyl]piperazin-1-yl]-1-oxopropan-2-yl]-2-methylpropanamide?
The canonical SMILES for N-[3-(1H-indol-3-yl)-1-[4-[(3-methylphenyl)methyl]piperazin-1-yl]-1-oxopropan-2-yl]-2-methylpropanamide is Cc1cccc(CN2CCN(C(=O)C(Cc3c[nH]c4ccccc34)NC(=O)C(C)C)CC2)c1.
What is the InChIKey of N-[3-(1H-indol-3-yl)-1-[4-[(3-methylphenyl)methyl]piperazin-1-yl]-1-oxopropan-2-yl]-2-methylpropanamide?
The InChIKey is JKKHHCRZYUCQBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H34N4O2/c1-19(2)26(32)29-25(16-22-17-28-24-10-5-4-9-23(22)24)27(33)31-13-11-30(12-14-31)18-21-8-6-7-20(3)15-21/h4-10,15,17,19,25,28H,11-14,16,18H2,1-3H3,(H,29,32).
What are the key properties of N-[3-(1H-indol-3-yl)-1-[4-[(3-methylphenyl)methyl]piperazin-1-yl]-1-oxopropan-2-yl]-2-methylpropanamide?
N-[3-(1H-indol-3-yl)-1-[4-[(3-methylphenyl)methyl]piperazin-1-yl]-1-oxopropan-2-yl]-2-methylpropanamide has a molecular weight of 446.60 g/mol, XLogP of 3.50, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(1H-indol-3-yl)-1-[4-[(3-methylphenyl)methyl]piperazin-1-yl]-1-oxopropan-2-yl]-2-methylpropanamide is sourced from PubChem (CID 55650708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).