N-butyl-4-[3-(1H-indol-3-yl)-2-[(4-methoxyphenyl)carbamoylamino]propanoyl]-2-methylpiperazine-1-carboxamide

C29H38N6O4 — CID 42708893

IUPACN-butyl-4-[3-(1H-indol-3-yl)-2-[(4-methoxyphenyl)carbamoylamino]propanoyl]-2-methylpiperazine-1-carboxamide
SMILESCCCCNC(=O)N1CCN(C(=O)C(Cc2c[nH]c3ccccc23)NC(=O)Nc2ccc(OC)cc2)CC1C
InChIInChI=1S/C29H38N6O4/c1-4-5-14-30-29(38)35-16-15-34(19-20(35)2)27(36)26(17-21-18-31-25-9-7-6-8-24(21)25)33-28(37)32-22-10-12-23(39-3)13-11-22/h6-13,18,20,26,31H,4-5,14-17,19H2,1-3H3,(H,30,38)(H2,32,33,37)
InChIKeyKBJRRLOKZUEPNF-UHFFFAOYSA-N
MW534.66 g/mol
LogP3.95
Rot. Bonds9

About N-butyl-4-[3-(1H-indol-3-yl)-2-[(4-methoxyphenyl)carbamoylamino]propanoyl]-2-methylpiperazine-1-carboxamide

N-butyl-4-[3-(1H-indol-3-yl)-2-[(4-methoxyphenyl)carbamoylamino]propanoyl]-2-methylpiperazine-1-carboxamide (PubChem CID 42708893) has the molecular formula C29H38N6O4 and a molecular weight of 534.66 g/mol. Its IUPAC name is N-butyl-4-[3-(1H-indol-3-yl)-2-[(4-methoxyphenyl)carbamoylamino]propanoyl]-2-methylpiperazine-1-carboxamide.

Molecular Properties

Compound NameN-butyl-4-[3-(1H-indol-3-yl)-2-[(4-methoxyphenyl)carbamoylamino]propanoyl]-2-methylpiperazine-1-carboxamide
PubChem CID42708893
Molecular FormulaC29H38N6O4
Molecular Weight534.66 g/mol
Exact Mass534.30
IUPAC NameN-butyl-4-[3-(1H-indol-3-yl)-2-[(4-methoxyphenyl)carbamoylamino]propanoyl]-2-methylpiperazine-1-carboxamide
SMILESCCCCNC(=O)N1CCN(C(=O)C(Cc2c[nH]c3ccccc23)NC(=O)Nc2ccc(OC)cc2)CC1C
InChIInChI=1S/C29H38N6O4/c1-4-5-14-30-29(38)35-16-15-34(19-20(35)2)27(36)26(17-21-18-31-25-9-7-6-8-24(21)25)33-28(37)32-22-10-12-23(39-3)13-11-22/h6-13,18,20,26,31H,4-5,14-17,19H2,1-3H3,(H,30,38)(H2,32,33,37)
InChIKeyKBJRRLOKZUEPNF-UHFFFAOYSA-N
XLogP3.95
TPSA118.80 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500534.66
LogP ≤ 53.95
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

4-[2-[(4-bromophenyl)carbamoylamino]-3-(1H-indol-3-yl)propanoyl]-N-ethyl-2-methylpiperazine-1-carboxamide
CID 42657171
N-benzyl-4-[2-[(4-butylbenzoyl)amino]-3-(1H-indol-3-yl)propanoyl]-2-methylpiperazine-1-carboxamide
CID 42708602
1-(4-ethoxyphenyl)-3-[1-(4-ethylpiperazin-1-yl)-3-(1H-indol-3-yl)-1-oxopropan-2-yl]urea
CID 42707354
(2S)-4-[(2S)-2-(1-adamantylcarbamoylamino)-3-(1H-indol-3-yl)propanoyl]-2-methyl-N-propan-2-ylpiperazine-1-carboxamide
CID 98296738
1-(4-bromophenyl)-3-[1-(4-ethylpiperazin-1-yl)-3-(1H-indol-3-yl)-1-oxopropan-2-yl]urea
CID 42707350
4-(2-benzamido-3-phenylpropanoyl)-N-butyl-2-methylpiperazine-1-carboxamide
CID 42707549
N-[5-(diethylamino)pentan-2-yl]-3-(1H-indol-3-yl)-2-[(4-methoxyphenyl)carbamoylamino]propanamide
CID 143048942
ethyl 1-[(2R)-2-[(4-bromophenyl)carbamoylamino]-3-(1H-indol-3-yl)propanoyl]piperidine-4-carboxylate
CID 98363170
1-[1-(4-ethylpiperazin-1-yl)-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-3-naphthalen-1-ylurea
CID 42707349
(2S,4S)-1-acetyl-N-[(2R)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-4-[(4-methoxyphenyl)carbamoylamino]pyrrolidine-2-carboxamide
CID 11882034
N-(cyanomethyl)-3-(1H-indol-3-yl)-2-[(4-phenoxyphenyl)carbamoylamino]propanamide
CID 10072609
4-[2-(1H-indol-3-yl)ethyl]-N-(4-methoxyphenyl)piperazine-1-carboxamide
CID 113109783

Frequently Asked Questions

What is the IUPAC name of N-butyl-4-[3-(1H-indol-3-yl)-2-[(4-methoxyphenyl)carbamoylamino]propanoyl]-2-methylpiperazine-1-carboxamide?
The IUPAC name of N-butyl-4-[3-(1H-indol-3-yl)-2-[(4-methoxyphenyl)carbamoylamino]propanoyl]-2-methylpiperazine-1-carboxamide (CID 42708893) is N-butyl-4-[3-(1H-indol-3-yl)-2-[(4-methoxyphenyl)carbamoylamino]propanoyl]-2-methylpiperazine-1-carboxamide.
What is the SMILES notation for N-butyl-4-[3-(1H-indol-3-yl)-2-[(4-methoxyphenyl)carbamoylamino]propanoyl]-2-methylpiperazine-1-carboxamide?
The canonical SMILES for N-butyl-4-[3-(1H-indol-3-yl)-2-[(4-methoxyphenyl)carbamoylamino]propanoyl]-2-methylpiperazine-1-carboxamide is CCCCNC(=O)N1CCN(C(=O)C(Cc2c[nH]c3ccccc23)NC(=O)Nc2ccc(OC)cc2)CC1C.
What is the InChIKey of N-butyl-4-[3-(1H-indol-3-yl)-2-[(4-methoxyphenyl)carbamoylamino]propanoyl]-2-methylpiperazine-1-carboxamide?
The InChIKey is KBJRRLOKZUEPNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H38N6O4/c1-4-5-14-30-29(38)35-16-15-34(19-20(35)2)27(36)26(17-21-18-31-25-9-7-6-8-24(21)25)33-28(37)32-22-10-12-23(39-3)13-11-22/h6-13,18,20,26,31H,4-5,14-17,19H2,1-3H3,(H,30,38)(H2,32,33,37).
What are the key properties of N-butyl-4-[3-(1H-indol-3-yl)-2-[(4-methoxyphenyl)carbamoylamino]propanoyl]-2-methylpiperazine-1-carboxamide?
N-butyl-4-[3-(1H-indol-3-yl)-2-[(4-methoxyphenyl)carbamoylamino]propanoyl]-2-methylpiperazine-1-carboxamide has a molecular weight of 534.66 g/mol, XLogP of 3.95, 9 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-4-[3-(1H-indol-3-yl)-2-[(4-methoxyphenyl)carbamoylamino]propanoyl]-2-methylpiperazine-1-carboxamide is sourced from PubChem (CID 42708893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).