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

C29H29BrN4O3 — CID 4978124

IUPACmethyl 3-[[2-(4-benzhydrylpiperazin-1-yl)acetyl]amino]-5-bromo-1H-indole-2-carboxylate
SMILESCOC(=O)c1[nH]c2ccc(Br)cc2c1NC(=O)CN1CCN(C(c2ccccc2)c2ccccc2)CC1
InChIInChI=1S/C29H29BrN4O3/c1-37-29(36)27-26(23-18-22(30)12-13-24(23)31-27)32-25(35)19-33-14-16-34(17-15-33)28(20-8-4-2-5-9-20)21-10-6-3-7-11-21/h2-13,18,28,31H,14-17,19H2,1H3,(H,32,35)
InChIKeyUUFWBOKRWUJEEU-UHFFFAOYSA-N
MW561.48 g/mol
LogP5.06
Rot. Bonds7

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

methyl 3-[[2-(4-benzhydrylpiperazin-1-yl)acetyl]amino]-5-bromo-1H-indole-2-carboxylate (PubChem CID 4978124) has the molecular formula C29H29BrN4O3 and a molecular weight of 561.48 g/mol. Its IUPAC name is methyl 3-[[2-(4-benzhydrylpiperazin-1-yl)acetyl]amino]-5-bromo-1H-indole-2-carboxylate.

Molecular Properties

Compound Namemethyl 3-[[2-(4-benzhydrylpiperazin-1-yl)acetyl]amino]-5-bromo-1H-indole-2-carboxylate
PubChem CID4978124
Molecular FormulaC29H29BrN4O3
Molecular Weight561.48 g/mol
Exact Mass560.14
IUPAC Namemethyl 3-[[2-(4-benzhydrylpiperazin-1-yl)acetyl]amino]-5-bromo-1H-indole-2-carboxylate
SMILESCOC(=O)c1[nH]c2ccc(Br)cc2c1NC(=O)CN1CCN(C(c2ccccc2)c2ccccc2)CC1
InChIInChI=1S/C29H29BrN4O3/c1-37-29(36)27-26(23-18-22(30)12-13-24(23)31-27)32-25(35)19-33-14-16-34(17-15-33)28(20-8-4-2-5-9-20)21-10-6-3-7-11-21/h2-13,18,28,31H,14-17,19H2,1H3,(H,32,35)
InChIKeyUUFWBOKRWUJEEU-UHFFFAOYSA-N
XLogP5.06
TPSA77.67 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500561.48
LogP ≤ 55.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[[2-(4-benzhydrylpiperazin-1-yl)acetyl]amino]-5-bromo-1H-indole-2-carboxylate?
The IUPAC name of methyl 3-[[2-(4-benzhydrylpiperazin-1-yl)acetyl]amino]-5-bromo-1H-indole-2-carboxylate (CID 4978124) is methyl 3-[[2-(4-benzhydrylpiperazin-1-yl)acetyl]amino]-5-bromo-1H-indole-2-carboxylate.
What is the SMILES notation for methyl 3-[[2-(4-benzhydrylpiperazin-1-yl)acetyl]amino]-5-bromo-1H-indole-2-carboxylate?
The canonical SMILES for methyl 3-[[2-(4-benzhydrylpiperazin-1-yl)acetyl]amino]-5-bromo-1H-indole-2-carboxylate is COC(=O)c1[nH]c2ccc(Br)cc2c1NC(=O)CN1CCN(C(c2ccccc2)c2ccccc2)CC1.
What is the InChIKey of methyl 3-[[2-(4-benzhydrylpiperazin-1-yl)acetyl]amino]-5-bromo-1H-indole-2-carboxylate?
The InChIKey is UUFWBOKRWUJEEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29BrN4O3/c1-37-29(36)27-26(23-18-22(30)12-13-24(23)31-27)32-25(35)19-33-14-16-34(17-15-33)28(20-8-4-2-5-9-20)21-10-6-3-7-11-21/h2-13,18,28,31H,14-17,19H2,1H3,(H,32,35).
What are the key properties of methyl 3-[[2-(4-benzhydrylpiperazin-1-yl)acetyl]amino]-5-bromo-1H-indole-2-carboxylate?
methyl 3-[[2-(4-benzhydrylpiperazin-1-yl)acetyl]amino]-5-bromo-1H-indole-2-carboxylate has a molecular weight of 561.48 g/mol, XLogP of 5.06, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[2-(4-benzhydrylpiperazin-1-yl)acetyl]amino]-5-bromo-1H-indole-2-carboxylate is sourced from PubChem (CID 4978124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).