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

C33H45N5O2 — CID 57214245

IUPAC2-[[2-(4-cyclohexylpiperazin-1-yl)acetyl]amino]-N-[(3,4-dimethylphenyl)methyl]-3-(1H-indol-3-yl)butanamide
SMILESCc1ccc(CNC(=O)C(NC(=O)CN2CCN(C3CCCCC3)CC2)C(C)c2c[nH]c3ccccc23)cc1C
InChIInChI=1S/C33H45N5O2/c1-23-13-14-26(19-24(23)2)20-35-33(40)32(25(3)29-21-34-30-12-8-7-11-28(29)30)36-31(39)22-37-15-17-38(18-16-37)27-9-5-4-6-10-27/h7-8,11-14,19,21,25,27,32,34H,4-6,9-10,15-18,20,22H2,1-3H3,(H,35,40)(H,36,39)
InChIKeyFFDZEABWDZKWPQ-UHFFFAOYSA-N
MW543.76 g/mol
LogP4.64
Rot. Bonds9

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

2-[[2-(4-cyclohexylpiperazin-1-yl)acetyl]amino]-N-[(3,4-dimethylphenyl)methyl]-3-(1H-indol-3-yl)butanamide (PubChem CID 57214245) has the molecular formula C33H45N5O2 and a molecular weight of 543.76 g/mol. Its IUPAC name is 2-[[2-(4-cyclohexylpiperazin-1-yl)acetyl]amino]-N-[(3,4-dimethylphenyl)methyl]-3-(1H-indol-3-yl)butanamide.

Molecular Properties

Compound Name2-[[2-(4-cyclohexylpiperazin-1-yl)acetyl]amino]-N-[(3,4-dimethylphenyl)methyl]-3-(1H-indol-3-yl)butanamide
PubChem CID57214245
Molecular FormulaC33H45N5O2
Molecular Weight543.76 g/mol
Exact Mass543.36
IUPAC Name2-[[2-(4-cyclohexylpiperazin-1-yl)acetyl]amino]-N-[(3,4-dimethylphenyl)methyl]-3-(1H-indol-3-yl)butanamide
SMILESCc1ccc(CNC(=O)C(NC(=O)CN2CCN(C3CCCCC3)CC2)C(C)c2c[nH]c3ccccc23)cc1C
InChIInChI=1S/C33H45N5O2/c1-23-13-14-26(19-24(23)2)20-35-33(40)32(25(3)29-21-34-30-12-8-7-11-28(29)30)36-31(39)22-37-15-17-38(18-16-37)27-9-5-4-6-10-27/h7-8,11-14,19,21,25,27,32,34H,4-6,9-10,15-18,20,22H2,1-3H3,(H,35,40)(H,36,39)
InChIKeyFFDZEABWDZKWPQ-UHFFFAOYSA-N
XLogP4.64
TPSA80.47 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500543.76
LogP ≤ 54.64
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-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-(1H-indol-3-yl)-2-[[2-(4-piperidin-1-ylpiperidin-1-yl)acetyl]amino]butanamide
CID 57173082
N-[(2-ethoxyphenyl)methyl]-3-(1H-indol-3-yl)-2-[[2-(4-piperidin-1-ylpiperidin-1-yl)acetyl]amino]butanamide
CID 57116362
2-[[2-(4-cyclohexylpiperazin-1-yl)acetyl]amino]-N-[(3,4-diethylphenyl)methyl]-3-(1H-indol-3-yl)propanamide
CID 19417974
N-(1H-indol-3-yl)-2-[[2-(4-piperidin-1-ylpiperidin-1-yl)acetyl]amino]propanamide
CID 67700597
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
N-acetyl-2-[[2-(4-cyclohexylpiperazin-1-yl)acetyl]amino]-N-[(3,4-diethoxyphenyl)methyl]-3-(1H-indol-3-yl)propanamide
CID 19074687
4-cyclobutyl-N-[(2R,3S)-1-[5-[(dimethylamino)methyl]-2-ethoxyanilino]-3-(1H-indol-3-yl)-1-oxobutan-2-yl]piperazine-1-carboxamide
CID 58723544
2-(4-cyclopentyl-1,4-diazepan-1-yl)-N-[(1S)-1-(2,5-dimethylphenyl)ethyl]acetamide
CID 124752230
N-[(2R)-3-(1H-indol-3-yl)-2-[[2-(4-piperidin-1-ylpiperidin-1-yl)acetyl]amino]propyl]-3-(2-methoxyphenyl)propanamide;dihydrochloride
CID 70198634
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

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(4-cyclohexylpiperazin-1-yl)acetyl]amino]-N-[(3,4-dimethylphenyl)methyl]-3-(1H-indol-3-yl)butanamide?
The IUPAC name of 2-[[2-(4-cyclohexylpiperazin-1-yl)acetyl]amino]-N-[(3,4-dimethylphenyl)methyl]-3-(1H-indol-3-yl)butanamide (CID 57214245) is 2-[[2-(4-cyclohexylpiperazin-1-yl)acetyl]amino]-N-[(3,4-dimethylphenyl)methyl]-3-(1H-indol-3-yl)butanamide.
What is the SMILES notation for 2-[[2-(4-cyclohexylpiperazin-1-yl)acetyl]amino]-N-[(3,4-dimethylphenyl)methyl]-3-(1H-indol-3-yl)butanamide?
The canonical SMILES for 2-[[2-(4-cyclohexylpiperazin-1-yl)acetyl]amino]-N-[(3,4-dimethylphenyl)methyl]-3-(1H-indol-3-yl)butanamide is Cc1ccc(CNC(=O)C(NC(=O)CN2CCN(C3CCCCC3)CC2)C(C)c2c[nH]c3ccccc23)cc1C.
What is the InChIKey of 2-[[2-(4-cyclohexylpiperazin-1-yl)acetyl]amino]-N-[(3,4-dimethylphenyl)methyl]-3-(1H-indol-3-yl)butanamide?
The InChIKey is FFDZEABWDZKWPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H45N5O2/c1-23-13-14-26(19-24(23)2)20-35-33(40)32(25(3)29-21-34-30-12-8-7-11-28(29)30)36-31(39)22-37-15-17-38(18-16-37)27-9-5-4-6-10-27/h7-8,11-14,19,21,25,27,32,34H,4-6,9-10,15-18,20,22H2,1-3H3,(H,35,40)(H,36,39).
What are the key properties of 2-[[2-(4-cyclohexylpiperazin-1-yl)acetyl]amino]-N-[(3,4-dimethylphenyl)methyl]-3-(1H-indol-3-yl)butanamide?
2-[[2-(4-cyclohexylpiperazin-1-yl)acetyl]amino]-N-[(3,4-dimethylphenyl)methyl]-3-(1H-indol-3-yl)butanamide has a molecular weight of 543.76 g/mol, XLogP of 4.64, 9 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-dimethylphenyl)methyl]-3-(1H-indol-3-yl)butanamide is sourced from PubChem (CID 57214245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).