N-acetyl-3-(1H-indol-3-yl)-2-[[2-(2-phenylpiperazin-1-yl)acetyl]amino]-N-[(3,4,5-trimethoxyphenyl)methyl]propanamide

C35H41N5O6 — CID 139793113

IUPACN-acetyl-3-(1H-indol-3-yl)-2-[[2-(2-phenylpiperazin-1-yl)acetyl]amino]-N-[(3,4,5-trimethoxyphenyl)methyl]propanamide
SMILESCOc1cc(CN(C(C)=O)C(=O)C(Cc2c[nH]c3ccccc23)NC(=O)CN2CCNCC2c2ccccc2)cc(OC)c1OC
InChIInChI=1S/C35H41N5O6/c1-23(41)40(21-24-16-31(44-2)34(46-4)32(17-24)45-3)35(43)29(18-26-19-37-28-13-9-8-12-27(26)28)38-33(42)22-39-15-14-36-20-30(39)25-10-6-5-7-11-25/h5-13,16-17,19,29-30,36-37H,14-15,18,20-22H2,1-4H3,(H,38,42)
InChIKeyXKOALLYOMSPTRP-UHFFFAOYSA-N
MW627.74 g/mol
LogP3.44
Rot. Bonds12

About N-acetyl-3-(1H-indol-3-yl)-2-[[2-(2-phenylpiperazin-1-yl)acetyl]amino]-N-[(3,4,5-trimethoxyphenyl)methyl]propanamide

N-acetyl-3-(1H-indol-3-yl)-2-[[2-(2-phenylpiperazin-1-yl)acetyl]amino]-N-[(3,4,5-trimethoxyphenyl)methyl]propanamide (PubChem CID 139793113) has the molecular formula C35H41N5O6 and a molecular weight of 627.74 g/mol. Its IUPAC name is N-acetyl-3-(1H-indol-3-yl)-2-[[2-(2-phenylpiperazin-1-yl)acetyl]amino]-N-[(3,4,5-trimethoxyphenyl)methyl]propanamide.

Molecular Properties

Compound NameN-acetyl-3-(1H-indol-3-yl)-2-[[2-(2-phenylpiperazin-1-yl)acetyl]amino]-N-[(3,4,5-trimethoxyphenyl)methyl]propanamide
PubChem CID139793113
Molecular FormulaC35H41N5O6
Molecular Weight627.74 g/mol
Exact Mass627.31
IUPAC NameN-acetyl-3-(1H-indol-3-yl)-2-[[2-(2-phenylpiperazin-1-yl)acetyl]amino]-N-[(3,4,5-trimethoxyphenyl)methyl]propanamide
SMILESCOc1cc(CN(C(C)=O)C(=O)C(Cc2c[nH]c3ccccc23)NC(=O)CN2CCNCC2c2ccccc2)cc(OC)c1OC
InChIInChI=1S/C35H41N5O6/c1-23(41)40(21-24-16-31(44-2)34(46-4)32(17-24)45-3)35(43)29(18-26-19-37-28-13-9-8-12-27(26)28)38-33(42)22-39-15-14-36-20-30(39)25-10-6-5-7-11-25/h5-13,16-17,19,29-30,36-37H,14-15,18,20-22H2,1-4H3,(H,38,42)
InChIKeyXKOALLYOMSPTRP-UHFFFAOYSA-N
XLogP3.44
TPSA125.23 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500627.74
LogP ≤ 53.44
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Related Compounds

N-acetyl-2-[[2-(2-cyclohexylpiperazin-1-yl)acetyl]amino]-3-(1H-indol-3-yl)-N-[[3,4,5-tris(trifluoromethyl)phenyl]methyl]propanamide
CID 139793125
3-(1H-indol-3-yl)-2-[[2-(4-phenylpiperazin-1-yl)acetyl]amino]-N-[(3,4,5-trimethoxyphenyl)methyl]propanamide
CID 19074759
N-acetyl-2-[[2-(4-cyclohexylpiperazin-1-yl)acetyl]amino]-N-[(3,4-diethoxyphenyl)methyl]-3-(1H-indol-3-yl)propanamide
CID 19074687
(2S)-3-(1H-indol-3-yl)-2-[(3,4,5-trimethoxyphenyl)methylamino]propanoic acid
CID 51997757
methyl (2S)-3-(1H-indol-3-yl)-2-[(3,4,5-trimethoxyphenyl)methylamino]propanoate
CID 10620877
(2R)-2-[(3-bromo-4,5-dimethoxyphenyl)methylamino]-3-(1H-indol-3-yl)propanoic acid
CID 51987730
N-[(3,4-dimethoxyphenyl)methyl]-2-[2-(2-methoxyphenyl)piperazin-1-yl]acetamide;hydrochloride
CID 120753574
2-[[2-[2-(2-methoxyphenyl)piperazin-1-yl]acetyl]amino]-N-methyl-2-phenylacetamide
CID 120754020
2-acetamido-N-benzyl-3-(1H-indol-3-yl)-N-methylpropanamide
CID 10736544
methyl (2S)-2-[[2-[(1S,4aR,8aS)-4a-hydroxy-1-(4-hydroxy-3-methoxyphenyl)-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]acetyl]amino]-3-(1H-indol-3-yl)propanoate
CID 129428014
(2S)-2-acetamido-3-(1H-indol-3-yl)-N-methyl-N-phenylpropanamide
CID 94102423
N-[(3,4-diethoxyphenyl)methyl]-3-(1H-indol-3-yl)-N-methyl-2-[[2-(4-phenylpiperazin-1-yl)acetyl]amino]propanamide
CID 19074715

Frequently Asked Questions

What is the IUPAC name of N-acetyl-3-(1H-indol-3-yl)-2-[[2-(2-phenylpiperazin-1-yl)acetyl]amino]-N-[(3,4,5-trimethoxyphenyl)methyl]propanamide?
The IUPAC name of N-acetyl-3-(1H-indol-3-yl)-2-[[2-(2-phenylpiperazin-1-yl)acetyl]amino]-N-[(3,4,5-trimethoxyphenyl)methyl]propanamide (CID 139793113) is N-acetyl-3-(1H-indol-3-yl)-2-[[2-(2-phenylpiperazin-1-yl)acetyl]amino]-N-[(3,4,5-trimethoxyphenyl)methyl]propanamide.
What is the SMILES notation for N-acetyl-3-(1H-indol-3-yl)-2-[[2-(2-phenylpiperazin-1-yl)acetyl]amino]-N-[(3,4,5-trimethoxyphenyl)methyl]propanamide?
The canonical SMILES for N-acetyl-3-(1H-indol-3-yl)-2-[[2-(2-phenylpiperazin-1-yl)acetyl]amino]-N-[(3,4,5-trimethoxyphenyl)methyl]propanamide is COc1cc(CN(C(C)=O)C(=O)C(Cc2c[nH]c3ccccc23)NC(=O)CN2CCNCC2c2ccccc2)cc(OC)c1OC.
What is the InChIKey of N-acetyl-3-(1H-indol-3-yl)-2-[[2-(2-phenylpiperazin-1-yl)acetyl]amino]-N-[(3,4,5-trimethoxyphenyl)methyl]propanamide?
The InChIKey is XKOALLYOMSPTRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H41N5O6/c1-23(41)40(21-24-16-31(44-2)34(46-4)32(17-24)45-3)35(43)29(18-26-19-37-28-13-9-8-12-27(26)28)38-33(42)22-39-15-14-36-20-30(39)25-10-6-5-7-11-25/h5-13,16-17,19,29-30,36-37H,14-15,18,20-22H2,1-4H3,(H,38,42).
What are the key properties of N-acetyl-3-(1H-indol-3-yl)-2-[[2-(2-phenylpiperazin-1-yl)acetyl]amino]-N-[(3,4,5-trimethoxyphenyl)methyl]propanamide?
N-acetyl-3-(1H-indol-3-yl)-2-[[2-(2-phenylpiperazin-1-yl)acetyl]amino]-N-[(3,4,5-trimethoxyphenyl)methyl]propanamide has a molecular weight of 627.74 g/mol, XLogP of 3.44, 12 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-acetyl-3-(1H-indol-3-yl)-2-[[2-(2-phenylpiperazin-1-yl)acetyl]amino]-N-[(3,4,5-trimethoxyphenyl)methyl]propanamide is sourced from PubChem (CID 139793113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).