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

C22H23BrN4O3 — CID 3732111

IUPACmethyl 5-bromo-3-[[2-(4-phenylpiperazin-1-yl)acetyl]amino]-1H-indole-2-carboxylate
SMILESCOC(=O)c1[nH]c2ccc(Br)cc2c1NC(=O)CN1CCN(c2ccccc2)CC1
InChIInChI=1S/C22H23BrN4O3/c1-30-22(29)21-20(17-13-15(23)7-8-18(17)24-21)25-19(28)14-26-9-11-27(12-10-26)16-5-3-2-4-6-16/h2-8,13,24H,9-12,14H2,1H3,(H,25,28)
InChIKeyVOGLGWROBQWFLB-UHFFFAOYSA-N
MW471.36 g/mol
LogP3.48
Rot. Bonds5

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

methyl 5-bromo-3-[[2-(4-phenylpiperazin-1-yl)acetyl]amino]-1H-indole-2-carboxylate (PubChem CID 3732111) has the molecular formula C22H23BrN4O3 and a molecular weight of 471.36 g/mol. Its IUPAC name is methyl 5-bromo-3-[[2-(4-phenylpiperazin-1-yl)acetyl]amino]-1H-indole-2-carboxylate.

Molecular Properties

Compound Namemethyl 5-bromo-3-[[2-(4-phenylpiperazin-1-yl)acetyl]amino]-1H-indole-2-carboxylate
PubChem CID3732111
Molecular FormulaC22H23BrN4O3
Molecular Weight471.36 g/mol
Exact Mass470.10
IUPAC Namemethyl 5-bromo-3-[[2-(4-phenylpiperazin-1-yl)acetyl]amino]-1H-indole-2-carboxylate
SMILESCOC(=O)c1[nH]c2ccc(Br)cc2c1NC(=O)CN1CCN(c2ccccc2)CC1
InChIInChI=1S/C22H23BrN4O3/c1-30-22(29)21-20(17-13-15(23)7-8-18(17)24-21)25-19(28)14-26-9-11-27(12-10-26)16-5-3-2-4-6-16/h2-8,13,24H,9-12,14H2,1H3,(H,25,28)
InChIKeyVOGLGWROBQWFLB-UHFFFAOYSA-N
XLogP3.48
TPSA77.67 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.36
LogP ≤ 53.48
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-phenylpiperazin-1-yl)acetyl]amino]-1H-indole-2-carboxylate?
The IUPAC name of methyl 5-bromo-3-[[2-(4-phenylpiperazin-1-yl)acetyl]amino]-1H-indole-2-carboxylate (CID 3732111) is methyl 5-bromo-3-[[2-(4-phenylpiperazin-1-yl)acetyl]amino]-1H-indole-2-carboxylate.
What is the SMILES notation for methyl 5-bromo-3-[[2-(4-phenylpiperazin-1-yl)acetyl]amino]-1H-indole-2-carboxylate?
The canonical SMILES for methyl 5-bromo-3-[[2-(4-phenylpiperazin-1-yl)acetyl]amino]-1H-indole-2-carboxylate is COC(=O)c1[nH]c2ccc(Br)cc2c1NC(=O)CN1CCN(c2ccccc2)CC1.
What is the InChIKey of methyl 5-bromo-3-[[2-(4-phenylpiperazin-1-yl)acetyl]amino]-1H-indole-2-carboxylate?
The InChIKey is VOGLGWROBQWFLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23BrN4O3/c1-30-22(29)21-20(17-13-15(23)7-8-18(17)24-21)25-19(28)14-26-9-11-27(12-10-26)16-5-3-2-4-6-16/h2-8,13,24H,9-12,14H2,1H3,(H,25,28).
What are the key properties of methyl 5-bromo-3-[[2-(4-phenylpiperazin-1-yl)acetyl]amino]-1H-indole-2-carboxylate?
methyl 5-bromo-3-[[2-(4-phenylpiperazin-1-yl)acetyl]amino]-1H-indole-2-carboxylate has a molecular weight of 471.36 g/mol, XLogP of 3.48, 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-phenylpiperazin-1-yl)acetyl]amino]-1H-indole-2-carboxylate is sourced from PubChem (CID 3732111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).