methyl 5-bromo-3-[[2-[4-(2,3-dimethylphenyl)piperazin-1-yl]acetyl]amino]-1H-indole-2-carboxylate

C24H27BrN4O3 — CID 3732461

IUPACmethyl 5-bromo-3-[[2-[4-(2,3-dimethylphenyl)piperazin-1-yl]acetyl]amino]-1H-indole-2-carboxylate
SMILESCOC(=O)c1[nH]c2ccc(Br)cc2c1NC(=O)CN1CCN(c2cccc(C)c2C)CC1
InChIInChI=1S/C24H27BrN4O3/c1-15-5-4-6-20(16(15)2)29-11-9-28(10-12-29)14-21(30)27-22-18-13-17(25)7-8-19(18)26-23(22)24(31)32-3/h4-8,13,26H,9-12,14H2,1-3H3,(H,27,30)
InChIKeyRPQHWRCWGUQZLK-UHFFFAOYSA-N
MW499.41 g/mol
LogP4.09
Rot. Bonds5

About methyl 5-bromo-3-[[2-[4-(2,3-dimethylphenyl)piperazin-1-yl]acetyl]amino]-1H-indole-2-carboxylate

methyl 5-bromo-3-[[2-[4-(2,3-dimethylphenyl)piperazin-1-yl]acetyl]amino]-1H-indole-2-carboxylate (PubChem CID 3732461) has the molecular formula C24H27BrN4O3 and a molecular weight of 499.41 g/mol. Its IUPAC name is methyl 5-bromo-3-[[2-[4-(2,3-dimethylphenyl)piperazin-1-yl]acetyl]amino]-1H-indole-2-carboxylate.

Molecular Properties

Compound Namemethyl 5-bromo-3-[[2-[4-(2,3-dimethylphenyl)piperazin-1-yl]acetyl]amino]-1H-indole-2-carboxylate
PubChem CID3732461
Molecular FormulaC24H27BrN4O3
Molecular Weight499.41 g/mol
Exact Mass498.13
IUPAC Namemethyl 5-bromo-3-[[2-[4-(2,3-dimethylphenyl)piperazin-1-yl]acetyl]amino]-1H-indole-2-carboxylate
SMILESCOC(=O)c1[nH]c2ccc(Br)cc2c1NC(=O)CN1CCN(c2cccc(C)c2C)CC1
InChIInChI=1S/C24H27BrN4O3/c1-15-5-4-6-20(16(15)2)29-11-9-28(10-12-29)14-21(30)27-22-18-13-17(25)7-8-19(18)26-23(22)24(31)32-3/h4-8,13,26H,9-12,14H2,1-3H3,(H,27,30)
InChIKeyRPQHWRCWGUQZLK-UHFFFAOYSA-N
XLogP4.09
TPSA77.67 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.41
LogP ≤ 54.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 5-bromo-3-[[2-[4-(2,3-dimethylphenyl)piperazin-1-yl]acetyl]amino]-1H-indole-2-carboxylate?
The IUPAC name of methyl 5-bromo-3-[[2-[4-(2,3-dimethylphenyl)piperazin-1-yl]acetyl]amino]-1H-indole-2-carboxylate (CID 3732461) is methyl 5-bromo-3-[[2-[4-(2,3-dimethylphenyl)piperazin-1-yl]acetyl]amino]-1H-indole-2-carboxylate.
What is the SMILES notation for methyl 5-bromo-3-[[2-[4-(2,3-dimethylphenyl)piperazin-1-yl]acetyl]amino]-1H-indole-2-carboxylate?
The canonical SMILES for methyl 5-bromo-3-[[2-[4-(2,3-dimethylphenyl)piperazin-1-yl]acetyl]amino]-1H-indole-2-carboxylate is COC(=O)c1[nH]c2ccc(Br)cc2c1NC(=O)CN1CCN(c2cccc(C)c2C)CC1.
What is the InChIKey of methyl 5-bromo-3-[[2-[4-(2,3-dimethylphenyl)piperazin-1-yl]acetyl]amino]-1H-indole-2-carboxylate?
The InChIKey is RPQHWRCWGUQZLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27BrN4O3/c1-15-5-4-6-20(16(15)2)29-11-9-28(10-12-29)14-21(30)27-22-18-13-17(25)7-8-19(18)26-23(22)24(31)32-3/h4-8,13,26H,9-12,14H2,1-3H3,(H,27,30).
What are the key properties of methyl 5-bromo-3-[[2-[4-(2,3-dimethylphenyl)piperazin-1-yl]acetyl]amino]-1H-indole-2-carboxylate?
methyl 5-bromo-3-[[2-[4-(2,3-dimethylphenyl)piperazin-1-yl]acetyl]amino]-1H-indole-2-carboxylate has a molecular weight of 499.41 g/mol, XLogP of 4.09, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-bromo-3-[[2-[4-(2,3-dimethylphenyl)piperazin-1-yl]acetyl]amino]-1H-indole-2-carboxylate is sourced from PubChem (CID 3732461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).