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

C26H31BrN6O3 — CID 42657171

IUPAC4-[2-[(4-bromophenyl)carbamoylamino]-3-(1H-indol-3-yl)propanoyl]-N-ethyl-2-methylpiperazine-1-carboxamide
SMILESCCNC(=O)N1CCN(C(=O)C(Cc2c[nH]c3ccccc23)NC(=O)Nc2ccc(Br)cc2)CC1C
InChIInChI=1S/C26H31BrN6O3/c1-3-28-26(36)33-13-12-32(16-17(33)2)24(34)23(14-18-15-29-22-7-5-4-6-21(18)22)31-25(35)30-20-10-8-19(27)9-11-20/h4-11,15,17,23,29H,3,12-14,16H2,1-2H3,(H,28,36)(H2,30,31,35)
InChIKeyARVKGVLRKZSFHO-UHFFFAOYSA-N
MW555.48 g/mol
LogP3.93
Rot. Bonds6

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

4-[2-[(4-bromophenyl)carbamoylamino]-3-(1H-indol-3-yl)propanoyl]-N-ethyl-2-methylpiperazine-1-carboxamide (PubChem CID 42657171) has the molecular formula C26H31BrN6O3 and a molecular weight of 555.48 g/mol. Its IUPAC name is 4-[2-[(4-bromophenyl)carbamoylamino]-3-(1H-indol-3-yl)propanoyl]-N-ethyl-2-methylpiperazine-1-carboxamide.

Molecular Properties

Compound Name4-[2-[(4-bromophenyl)carbamoylamino]-3-(1H-indol-3-yl)propanoyl]-N-ethyl-2-methylpiperazine-1-carboxamide
PubChem CID42657171
Molecular FormulaC26H31BrN6O3
Molecular Weight555.48 g/mol
Exact Mass554.16
IUPAC Name4-[2-[(4-bromophenyl)carbamoylamino]-3-(1H-indol-3-yl)propanoyl]-N-ethyl-2-methylpiperazine-1-carboxamide
SMILESCCNC(=O)N1CCN(C(=O)C(Cc2c[nH]c3ccccc23)NC(=O)Nc2ccc(Br)cc2)CC1C
InChIInChI=1S/C26H31BrN6O3/c1-3-28-26(36)33-13-12-32(16-17(33)2)24(34)23(14-18-15-29-22-7-5-4-6-21(18)22)31-25(35)30-20-10-8-19(27)9-11-20/h4-11,15,17,23,29H,3,12-14,16H2,1-2H3,(H,28,36)(H2,30,31,35)
InChIKeyARVKGVLRKZSFHO-UHFFFAOYSA-N
XLogP3.93
TPSA109.57 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500555.48
LogP ≤ 53.93
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

Analyze 4-[2-[(4-bromophenyl)carbamoylamino]-3-(1H-indol-3-yl)propanoyl]-N-ethyl-2-methylpiperazine-1-carboxamide with MolForge

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Related Compounds

N-butyl-4-[3-(1H-indol-3-yl)-2-[(4-methoxyphenyl)carbamoylamino]propanoyl]-2-methylpiperazine-1-carboxamide
CID 42708893
1-(4-bromophenyl)-3-[1-(4-ethylpiperazin-1-yl)-3-(1H-indol-3-yl)-1-oxopropan-2-yl]urea
CID 42707350
ethyl 1-[(2R)-2-[(4-bromophenyl)carbamoylamino]-3-(1H-indol-3-yl)propanoyl]piperidine-4-carboxylate
CID 98363170
(2S)-4-[(2S)-2-(1-adamantylcarbamoylamino)-3-(1H-indol-3-yl)propanoyl]-2-methyl-N-propan-2-ylpiperazine-1-carboxamide
CID 98296738
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
1-[1-(4-ethylpiperazin-1-yl)-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-3-naphthalen-1-ylurea
CID 42707349
N-[3-(1H-indol-3-yl)-1-[4-(2-methylpropanoyl)piperazin-1-yl]-1-oxopropan-2-yl]-2-methylpropanamide
CID 55647922
1-(2,4-difluorophenyl)-3-[1-(4-ethylpiperazin-1-yl)-3-(1H-indol-3-yl)-1-oxopropan-2-yl]urea
CID 42707352
[1-(2,6-dimethylmorpholin-4-yl)-3-(1H-indol-3-yl)-1-oxopropan-2-yl]urea
CID 17433076
N-[(2R)-1-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-2-methylpropanamide
CID 39878211
N-[(2R)-1-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-2-methylpropanamide
CID 39878210

Frequently Asked Questions

What is the IUPAC name of 4-[2-[(4-bromophenyl)carbamoylamino]-3-(1H-indol-3-yl)propanoyl]-N-ethyl-2-methylpiperazine-1-carboxamide?
The IUPAC name of 4-[2-[(4-bromophenyl)carbamoylamino]-3-(1H-indol-3-yl)propanoyl]-N-ethyl-2-methylpiperazine-1-carboxamide (CID 42657171) is 4-[2-[(4-bromophenyl)carbamoylamino]-3-(1H-indol-3-yl)propanoyl]-N-ethyl-2-methylpiperazine-1-carboxamide.
What is the SMILES notation for 4-[2-[(4-bromophenyl)carbamoylamino]-3-(1H-indol-3-yl)propanoyl]-N-ethyl-2-methylpiperazine-1-carboxamide?
The canonical SMILES for 4-[2-[(4-bromophenyl)carbamoylamino]-3-(1H-indol-3-yl)propanoyl]-N-ethyl-2-methylpiperazine-1-carboxamide is CCNC(=O)N1CCN(C(=O)C(Cc2c[nH]c3ccccc23)NC(=O)Nc2ccc(Br)cc2)CC1C.
What is the InChIKey of 4-[2-[(4-bromophenyl)carbamoylamino]-3-(1H-indol-3-yl)propanoyl]-N-ethyl-2-methylpiperazine-1-carboxamide?
The InChIKey is ARVKGVLRKZSFHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31BrN6O3/c1-3-28-26(36)33-13-12-32(16-17(33)2)24(34)23(14-18-15-29-22-7-5-4-6-21(18)22)31-25(35)30-20-10-8-19(27)9-11-20/h4-11,15,17,23,29H,3,12-14,16H2,1-2H3,(H,28,36)(H2,30,31,35).
What are the key properties of 4-[2-[(4-bromophenyl)carbamoylamino]-3-(1H-indol-3-yl)propanoyl]-N-ethyl-2-methylpiperazine-1-carboxamide?
4-[2-[(4-bromophenyl)carbamoylamino]-3-(1H-indol-3-yl)propanoyl]-N-ethyl-2-methylpiperazine-1-carboxamide has a molecular weight of 555.48 g/mol, XLogP of 3.93, 6 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[(4-bromophenyl)carbamoylamino]-3-(1H-indol-3-yl)propanoyl]-N-ethyl-2-methylpiperazine-1-carboxamide is sourced from PubChem (CID 42657171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).