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

C35H43N5O4 — CID 19074715

IUPACN-[(3,4-diethoxyphenyl)methyl]-3-(1H-indol-3-yl)-N-methyl-2-[[2-(4-phenylpiperazin-1-yl)acetyl]amino]propanamide
SMILESCCOc1ccc(CN(C)C(=O)C(Cc2c[nH]c3ccccc23)NC(=O)CN2CCN(c3ccccc3)CC2)cc1OCC
InChIInChI=1S/C35H43N5O4/c1-4-43-32-16-15-26(21-33(32)44-5-2)24-38(3)35(42)31(22-27-23-36-30-14-10-9-13-29(27)30)37-34(41)25-39-17-19-40(20-18-39)28-11-7-6-8-12-28/h6-16,21,23,31,36H,4-5,17-20,22,24-25H2,1-3H3,(H,37,41)
InChIKeyHSOBYBKUMRAXSE-UHFFFAOYSA-N
MW597.76 g/mol
LogP4.47
Rot. Bonds13

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

N-[(3,4-diethoxyphenyl)methyl]-3-(1H-indol-3-yl)-N-methyl-2-[[2-(4-phenylpiperazin-1-yl)acetyl]amino]propanamide (PubChem CID 19074715) has the molecular formula C35H43N5O4 and a molecular weight of 597.76 g/mol. Its IUPAC name is N-[(3,4-diethoxyphenyl)methyl]-3-(1H-indol-3-yl)-N-methyl-2-[[2-(4-phenylpiperazin-1-yl)acetyl]amino]propanamide.

Molecular Properties

Compound NameN-[(3,4-diethoxyphenyl)methyl]-3-(1H-indol-3-yl)-N-methyl-2-[[2-(4-phenylpiperazin-1-yl)acetyl]amino]propanamide
PubChem CID19074715
Molecular FormulaC35H43N5O4
Molecular Weight597.76 g/mol
Exact Mass597.33
IUPAC NameN-[(3,4-diethoxyphenyl)methyl]-3-(1H-indol-3-yl)-N-methyl-2-[[2-(4-phenylpiperazin-1-yl)acetyl]amino]propanamide
SMILESCCOc1ccc(CN(C)C(=O)C(Cc2c[nH]c3ccccc23)NC(=O)CN2CCN(c3ccccc3)CC2)cc1OCC
InChIInChI=1S/C35H43N5O4/c1-4-43-32-16-15-26(21-33(32)44-5-2)24-38(3)35(42)31(22-27-23-36-30-14-10-9-13-29(27)30)37-34(41)25-39-17-19-40(20-18-39)28-11-7-6-8-12-28/h6-16,21,23,31,36H,4-5,17-20,22,24-25H2,1-3H3,(H,37,41)
InChIKeyHSOBYBKUMRAXSE-UHFFFAOYSA-N
XLogP4.47
TPSA90.14 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500597.76
LogP ≤ 54.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

N-acetyl-2-[[2-(4-cyclohexylpiperazin-1-yl)acetyl]amino]-N-[(3,4-diethoxyphenyl)methyl]-3-(1H-indol-3-yl)propanamide
CID 19074687
2-[[2-(4-cyclohexylpiperazin-1-yl)acetyl]amino]-N-[(2-ethoxyphenyl)methyl]-3-(1H-indol-3-yl)-N-methylpropanamide
CID 19074790
N-[(2-ethylphenyl)methyl]-3-(1H-indol-3-yl)-2-[[2-(4-phenylpiperazin-1-yl)acetyl]amino]propanamide
CID 19074794
3-(1H-indol-3-yl)-2-[[2-(4-phenylpiperazin-1-yl)acetyl]amino]-N-[(3,4,5-trimethoxyphenyl)methyl]propanamide
CID 19074759
2-[[2-(4-cyclohexylpiperazin-1-yl)acetyl]amino]-N-[(3,4-dichlorophenyl)methyl]-3-(1H-indol-3-yl)-N-methylpropanamide
CID 19074601
N-[3-(1H-indol-3-yl)-1-[methyl-[(4-piperidin-1-ylphenyl)methyl]amino]-1-oxopropan-2-yl]-2-methylpropanamide
CID 55650442
3-(1H-indol-3-yl)-N-methyl-2-[[2-(4-piperidin-1-ylpiperidin-1-yl)acetyl]amino]-N-[(3,4,5-trichlorophenyl)methyl]propanamide
CID 19074829
N-[1-[ethyl-[(2-methoxyphenyl)methyl]amino]-3-(1H-indol-3-yl)propan-2-yl]-2-(4-phenylpiperazin-1-yl)acetamide
CID 10840161
2-acetamido-N-benzyl-3-(1H-indol-3-yl)-N-methylpropanamide
CID 10736544
methyl 3-[[3-(1H-indol-3-yl)-2-[[2-(4-phenylpiperazin-1-yl)acetyl]amino]propyl]-[(2-methoxyphenyl)methyl]amino]-3-oxopropanoate
CID 10793838
(2R)-2-[[2-(4-benzylpiperazin-1-yl)acetyl]amino]-3-(1H-indol-3-yl)-N-(2-phenylethyl)propanamide
CID 10918400
N-[1-[formyl-[(2-methoxyphenyl)methyl]amino]-3-(1H-indol-3-yl)propan-2-yl]-2-(4-phenylpiperazin-1-yl)acetamide
CID 10578351

Frequently Asked Questions

What is the IUPAC name of N-[(3,4-diethoxyphenyl)methyl]-3-(1H-indol-3-yl)-N-methyl-2-[[2-(4-phenylpiperazin-1-yl)acetyl]amino]propanamide?
The IUPAC name of N-[(3,4-diethoxyphenyl)methyl]-3-(1H-indol-3-yl)-N-methyl-2-[[2-(4-phenylpiperazin-1-yl)acetyl]amino]propanamide (CID 19074715) is N-[(3,4-diethoxyphenyl)methyl]-3-(1H-indol-3-yl)-N-methyl-2-[[2-(4-phenylpiperazin-1-yl)acetyl]amino]propanamide.
What is the SMILES notation for N-[(3,4-diethoxyphenyl)methyl]-3-(1H-indol-3-yl)-N-methyl-2-[[2-(4-phenylpiperazin-1-yl)acetyl]amino]propanamide?
The canonical SMILES for N-[(3,4-diethoxyphenyl)methyl]-3-(1H-indol-3-yl)-N-methyl-2-[[2-(4-phenylpiperazin-1-yl)acetyl]amino]propanamide is CCOc1ccc(CN(C)C(=O)C(Cc2c[nH]c3ccccc23)NC(=O)CN2CCN(c3ccccc3)CC2)cc1OCC.
What is the InChIKey of N-[(3,4-diethoxyphenyl)methyl]-3-(1H-indol-3-yl)-N-methyl-2-[[2-(4-phenylpiperazin-1-yl)acetyl]amino]propanamide?
The InChIKey is HSOBYBKUMRAXSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H43N5O4/c1-4-43-32-16-15-26(21-33(32)44-5-2)24-38(3)35(42)31(22-27-23-36-30-14-10-9-13-29(27)30)37-34(41)25-39-17-19-40(20-18-39)28-11-7-6-8-12-28/h6-16,21,23,31,36H,4-5,17-20,22,24-25H2,1-3H3,(H,37,41).
What are the key properties of N-[(3,4-diethoxyphenyl)methyl]-3-(1H-indol-3-yl)-N-methyl-2-[[2-(4-phenylpiperazin-1-yl)acetyl]amino]propanamide?
N-[(3,4-diethoxyphenyl)methyl]-3-(1H-indol-3-yl)-N-methyl-2-[[2-(4-phenylpiperazin-1-yl)acetyl]amino]propanamide has a molecular weight of 597.76 g/mol, XLogP of 4.47, 13 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3,4-diethoxyphenyl)methyl]-3-(1H-indol-3-yl)-N-methyl-2-[[2-(4-phenylpiperazin-1-yl)acetyl]amino]propanamide is sourced from PubChem (CID 19074715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).