N-benzyl-4-[2-[(4-butylbenzoyl)amino]-3-(1H-indol-3-yl)propanoyl]-2-methylpiperazine-1-carboxamide

C35H41N5O3 — CID 42708602

IUPACN-benzyl-4-[2-[(4-butylbenzoyl)amino]-3-(1H-indol-3-yl)propanoyl]-2-methylpiperazine-1-carboxamide
SMILESCCCCc1ccc(C(=O)NC(Cc2c[nH]c3ccccc23)C(=O)N2CCN(C(=O)NCc3ccccc3)C(C)C2)cc1
InChIInChI=1S/C35H41N5O3/c1-3-4-10-26-15-17-28(18-16-26)33(41)38-32(21-29-23-36-31-14-9-8-13-30(29)31)34(42)39-19-20-40(25(2)24-39)35(43)37-22-27-11-6-5-7-12-27/h5-9,11-18,23,25,32,36H,3-4,10,19-22,24H2,1-2H3,(H,37,43)(H,38,41)
InChIKeyDYCHWTRCBHAFDF-UHFFFAOYSA-N
MW579.75 g/mol
LogP5.29
Rot. Bonds10

About N-benzyl-4-[2-[(4-butylbenzoyl)amino]-3-(1H-indol-3-yl)propanoyl]-2-methylpiperazine-1-carboxamide

N-benzyl-4-[2-[(4-butylbenzoyl)amino]-3-(1H-indol-3-yl)propanoyl]-2-methylpiperazine-1-carboxamide (PubChem CID 42708602) has the molecular formula C35H41N5O3 and a molecular weight of 579.75 g/mol. Its IUPAC name is N-benzyl-4-[2-[(4-butylbenzoyl)amino]-3-(1H-indol-3-yl)propanoyl]-2-methylpiperazine-1-carboxamide.

Molecular Properties

Compound NameN-benzyl-4-[2-[(4-butylbenzoyl)amino]-3-(1H-indol-3-yl)propanoyl]-2-methylpiperazine-1-carboxamide
PubChem CID42708602
Molecular FormulaC35H41N5O3
Molecular Weight579.75 g/mol
Exact Mass579.32
IUPAC NameN-benzyl-4-[2-[(4-butylbenzoyl)amino]-3-(1H-indol-3-yl)propanoyl]-2-methylpiperazine-1-carboxamide
SMILESCCCCc1ccc(C(=O)NC(Cc2c[nH]c3ccccc23)C(=O)N2CCN(C(=O)NCc3ccccc3)C(C)C2)cc1
InChIInChI=1S/C35H41N5O3/c1-3-4-10-26-15-17-28(18-16-26)33(41)38-32(21-29-23-36-31-14-9-8-13-30(29)31)34(42)39-19-20-40(25(2)24-39)35(43)37-22-27-11-6-5-7-12-27/h5-9,11-18,23,25,32,36H,3-4,10,19-22,24H2,1-2H3,(H,37,43)(H,38,41)
InChIKeyDYCHWTRCBHAFDF-UHFFFAOYSA-N
XLogP5.29
TPSA97.54 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500579.75
LogP ≤ 55.29
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

4-(2-benzamido-3-phenylpropanoyl)-N-butyl-2-methylpiperazine-1-carboxamide
CID 42707549
N-butyl-4-[3-(1H-indol-3-yl)-2-[(4-methoxyphenyl)carbamoylamino]propanoyl]-2-methylpiperazine-1-carboxamide
CID 42708893
4-[2-[(4-bromophenyl)carbamoylamino]-3-(1H-indol-3-yl)propanoyl]-N-ethyl-2-methylpiperazine-1-carboxamide
CID 42657171
N-[1-[4-(4-ethylbenzoyl)piperazin-1-yl]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]acetamide
CID 55586725
(2S)-4-[(2S)-2-(1-adamantylcarbamoylamino)-3-(1H-indol-3-yl)propanoyl]-2-methyl-N-propan-2-ylpiperazine-1-carboxamide
CID 98296738
N-[(2S)-1-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-4-fluorobenzamide
CID 41322114
N-[1-(1H-indol-3-yl)-3-oxobutan-2-yl]benzamide
CID 59929836
4-fluoro-N-[(2R)-3-(1H-indol-3-yl)-1-oxo-1-[3-(2,2,2-trifluoro-1-hydroxyethyl)pyrrolidin-1-yl]propan-2-yl]benzamide
CID 167875766
N-[3-(1H-indol-3-yl)-1-[4-(2-methylpropanoyl)piperazin-1-yl]-1-oxopropan-2-yl]-2-methylpropanamide
CID 55647922
N-(1-oxo-3-phenyl-1-pyrrolidin-1-ylpropan-2-yl)-4-pentylbenzamide
CID 42703090
N-[(2S)-3-(1H-indol-3-yl)-1-(4-methylpiperidin-1-yl)-1-oxopropan-2-yl]furan-2-carboxamide
CID 110286471
N-[(2S)-1-[4-[2-(4-ethoxyphenyl)ethyl]piperidin-1-yl]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]acetamide
CID 37017427

Frequently Asked Questions

What is the IUPAC name of N-benzyl-4-[2-[(4-butylbenzoyl)amino]-3-(1H-indol-3-yl)propanoyl]-2-methylpiperazine-1-carboxamide?
The IUPAC name of N-benzyl-4-[2-[(4-butylbenzoyl)amino]-3-(1H-indol-3-yl)propanoyl]-2-methylpiperazine-1-carboxamide (CID 42708602) is N-benzyl-4-[2-[(4-butylbenzoyl)amino]-3-(1H-indol-3-yl)propanoyl]-2-methylpiperazine-1-carboxamide.
What is the SMILES notation for N-benzyl-4-[2-[(4-butylbenzoyl)amino]-3-(1H-indol-3-yl)propanoyl]-2-methylpiperazine-1-carboxamide?
The canonical SMILES for N-benzyl-4-[2-[(4-butylbenzoyl)amino]-3-(1H-indol-3-yl)propanoyl]-2-methylpiperazine-1-carboxamide is CCCCc1ccc(C(=O)NC(Cc2c[nH]c3ccccc23)C(=O)N2CCN(C(=O)NCc3ccccc3)C(C)C2)cc1.
What is the InChIKey of N-benzyl-4-[2-[(4-butylbenzoyl)amino]-3-(1H-indol-3-yl)propanoyl]-2-methylpiperazine-1-carboxamide?
The InChIKey is DYCHWTRCBHAFDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H41N5O3/c1-3-4-10-26-15-17-28(18-16-26)33(41)38-32(21-29-23-36-31-14-9-8-13-30(29)31)34(42)39-19-20-40(25(2)24-39)35(43)37-22-27-11-6-5-7-12-27/h5-9,11-18,23,25,32,36H,3-4,10,19-22,24H2,1-2H3,(H,37,43)(H,38,41).
What are the key properties of N-benzyl-4-[2-[(4-butylbenzoyl)amino]-3-(1H-indol-3-yl)propanoyl]-2-methylpiperazine-1-carboxamide?
N-benzyl-4-[2-[(4-butylbenzoyl)amino]-3-(1H-indol-3-yl)propanoyl]-2-methylpiperazine-1-carboxamide has a molecular weight of 579.75 g/mol, XLogP of 5.29, 10 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-4-[2-[(4-butylbenzoyl)amino]-3-(1H-indol-3-yl)propanoyl]-2-methylpiperazine-1-carboxamide is sourced from PubChem (CID 42708602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).