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

C34H47N5O2 — CID 19417974

IUPAC2-[[2-(4-cyclohexylpiperazin-1-yl)acetyl]amino]-N-[(3,4-diethylphenyl)methyl]-3-(1H-indol-3-yl)propanamide
SMILESCCc1ccc(CNC(=O)C(Cc2c[nH]c3ccccc23)NC(=O)CN2CCN(C3CCCCC3)CC2)cc1CC
InChIInChI=1S/C34H47N5O2/c1-3-26-15-14-25(20-27(26)4-2)22-36-34(41)32(21-28-23-35-31-13-9-8-12-30(28)31)37-33(40)24-38-16-18-39(19-17-38)29-10-6-5-7-11-29/h8-9,12-15,20,23,29,32,35H,3-7,10-11,16-19,21-22,24H2,1-2H3,(H,36,41)(H,37,40)
InChIKeyHMIDOPLJMDXQCL-UHFFFAOYSA-N
MW557.78 g/mol
LogP4.59
Rot. Bonds11

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

2-[[2-(4-cyclohexylpiperazin-1-yl)acetyl]amino]-N-[(3,4-diethylphenyl)methyl]-3-(1H-indol-3-yl)propanamide (PubChem CID 19417974) has the molecular formula C34H47N5O2 and a molecular weight of 557.78 g/mol. Its IUPAC name is 2-[[2-(4-cyclohexylpiperazin-1-yl)acetyl]amino]-N-[(3,4-diethylphenyl)methyl]-3-(1H-indol-3-yl)propanamide.

Molecular Properties

Compound Name2-[[2-(4-cyclohexylpiperazin-1-yl)acetyl]amino]-N-[(3,4-diethylphenyl)methyl]-3-(1H-indol-3-yl)propanamide
PubChem CID19417974
Molecular FormulaC34H47N5O2
Molecular Weight557.78 g/mol
Exact Mass557.37
IUPAC Name2-[[2-(4-cyclohexylpiperazin-1-yl)acetyl]amino]-N-[(3,4-diethylphenyl)methyl]-3-(1H-indol-3-yl)propanamide
SMILESCCc1ccc(CNC(=O)C(Cc2c[nH]c3ccccc23)NC(=O)CN2CCN(C3CCCCC3)CC2)cc1CC
InChIInChI=1S/C34H47N5O2/c1-3-26-15-14-25(20-27(26)4-2)22-36-34(41)32(21-28-23-35-31-13-9-8-12-30(28)31)37-33(40)24-38-16-18-39(19-17-38)29-10-6-5-7-11-29/h8-9,12-15,20,23,29,32,35H,3-7,10-11,16-19,21-22,24H2,1-2H3,(H,36,41)(H,37,40)
InChIKeyHMIDOPLJMDXQCL-UHFFFAOYSA-N
XLogP4.59
TPSA80.47 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500557.78
LogP ≤ 54.59
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

2-[[2-(4-cyclohexylpiperazin-1-yl)acetyl]amino]-N-[(2-ethylphenyl)methyl]-3-(1H-indol-3-yl)butanamide
CID 57008394
N-[(2-ethylphenyl)methyl]-3-(1H-indol-3-yl)-2-[[2-(4-phenylpiperazin-1-yl)acetyl]amino]propanamide
CID 19074794
2-[[2-(4-cyclohexylpiperazin-1-yl)acetyl]amino]-N-[(2-ethoxyphenyl)methyl]-3-(1H-indol-3-yl)-N-methylpropanamide
CID 19074790
2-[[2-(4-cyclohexylpiperazin-1-yl)acetyl]amino]-N-[(3,4-dichlorophenyl)methyl]-3-(1H-indol-3-yl)-N-methylpropanamide
CID 19074601
2-[[2-(4-cyclohexylpiperazin-1-yl)acetyl]amino]-N-[(3,4-dimethylphenyl)methyl]-3-(1H-indol-3-yl)butanamide
CID 57214245
N-acetyl-2-[[2-(4-cyclohexylpiperazin-1-yl)acetyl]amino]-N-[(3,4-diethoxyphenyl)methyl]-3-(1H-indol-3-yl)propanamide
CID 19074687
N-[(2-chlorophenyl)methyl]-3-(1H-indol-3-yl)-2-[[2-(4-methylpiperazin-1-yl)acetyl]amino]propanamide
CID 15338224
(2R)-2-[[2-(4-benzylpiperazin-1-yl)acetyl]amino]-3-(1H-indol-3-yl)-N-(2-phenylethyl)propanamide
CID 10918400
3-(1H-indol-3-yl)-2-[[2-(4-phenylpiperazin-1-yl)acetyl]amino]-N-[(3,4,5-trimethoxyphenyl)methyl]propanamide
CID 19074759
methyl 2-[[2-(4-cyclohexyloxypiperidin-1-yl)acetyl]amino]-3-(1H-indol-3-yl)propanoate
CID 86873968
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-[3-(1H-indol-3-yl)-1-[[3-(morpholin-4-ylmethyl)phenyl]methylamino]-1-oxopropan-2-yl]-2-methylpropanamide
CID 55970141

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(4-cyclohexylpiperazin-1-yl)acetyl]amino]-N-[(3,4-diethylphenyl)methyl]-3-(1H-indol-3-yl)propanamide?
The IUPAC name of 2-[[2-(4-cyclohexylpiperazin-1-yl)acetyl]amino]-N-[(3,4-diethylphenyl)methyl]-3-(1H-indol-3-yl)propanamide (CID 19417974) is 2-[[2-(4-cyclohexylpiperazin-1-yl)acetyl]amino]-N-[(3,4-diethylphenyl)methyl]-3-(1H-indol-3-yl)propanamide.
What is the SMILES notation for 2-[[2-(4-cyclohexylpiperazin-1-yl)acetyl]amino]-N-[(3,4-diethylphenyl)methyl]-3-(1H-indol-3-yl)propanamide?
The canonical SMILES for 2-[[2-(4-cyclohexylpiperazin-1-yl)acetyl]amino]-N-[(3,4-diethylphenyl)methyl]-3-(1H-indol-3-yl)propanamide is CCc1ccc(CNC(=O)C(Cc2c[nH]c3ccccc23)NC(=O)CN2CCN(C3CCCCC3)CC2)cc1CC.
What is the InChIKey of 2-[[2-(4-cyclohexylpiperazin-1-yl)acetyl]amino]-N-[(3,4-diethylphenyl)methyl]-3-(1H-indol-3-yl)propanamide?
The InChIKey is HMIDOPLJMDXQCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H47N5O2/c1-3-26-15-14-25(20-27(26)4-2)22-36-34(41)32(21-28-23-35-31-13-9-8-12-30(28)31)37-33(40)24-38-16-18-39(19-17-38)29-10-6-5-7-11-29/h8-9,12-15,20,23,29,32,35H,3-7,10-11,16-19,21-22,24H2,1-2H3,(H,36,41)(H,37,40).
What are the key properties of 2-[[2-(4-cyclohexylpiperazin-1-yl)acetyl]amino]-N-[(3,4-diethylphenyl)methyl]-3-(1H-indol-3-yl)propanamide?
2-[[2-(4-cyclohexylpiperazin-1-yl)acetyl]amino]-N-[(3,4-diethylphenyl)methyl]-3-(1H-indol-3-yl)propanamide has a molecular weight of 557.78 g/mol, XLogP of 4.59, 11 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(4-cyclohexylpiperazin-1-yl)acetyl]amino]-N-[(3,4-diethylphenyl)methyl]-3-(1H-indol-3-yl)propanamide is sourced from PubChem (CID 19417974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).