4-[2-[[5-bromo-2-(5-chloro-1H-inden-2-yl)-3H-indene-1-carbonyl]amino]ethyl]piperazine-1-carboxamide

C26H26BrClN4O2 — CID 153039638

IUPAC4-[2-[[5-bromo-2-(5-chloro-1H-inden-2-yl)-3H-indene-1-carbonyl]amino]ethyl]piperazine-1-carboxamide
SMILESNC(=O)N1CCN(CCNC(=O)C2=C(C3=Cc4cc(Cl)ccc4C3)Cc3cc(Br)ccc32)CC1
InChIInChI=1S/C26H26BrClN4O2/c27-20-2-4-22-19(13-20)15-23(18-11-16-1-3-21(28)14-17(16)12-18)24(22)25(33)30-5-6-31-7-9-32(10-8-31)26(29)34/h1-4,12-14H,5-11,15H2,(H2,29,34)(H,30,33)
InChIKeyVFKQAQYXNYAJNA-UHFFFAOYSA-N
MW541.88 g/mol
LogP3.86
Rot. Bonds5

About 4-[2-[[5-bromo-2-(5-chloro-1H-inden-2-yl)-3H-indene-1-carbonyl]amino]ethyl]piperazine-1-carboxamide

4-[2-[[5-bromo-2-(5-chloro-1H-inden-2-yl)-3H-indene-1-carbonyl]amino]ethyl]piperazine-1-carboxamide (PubChem CID 153039638) has the molecular formula C26H26BrClN4O2 and a molecular weight of 541.88 g/mol. Its IUPAC name is 4-[2-[[5-bromo-2-(5-chloro-1H-inden-2-yl)-3H-indene-1-carbonyl]amino]ethyl]piperazine-1-carboxamide.

Molecular Properties

Compound Name4-[2-[[5-bromo-2-(5-chloro-1H-inden-2-yl)-3H-indene-1-carbonyl]amino]ethyl]piperazine-1-carboxamide
PubChem CID153039638
Molecular FormulaC26H26BrClN4O2
Molecular Weight541.88 g/mol
Exact Mass540.09
IUPAC Name4-[2-[[5-bromo-2-(5-chloro-1H-inden-2-yl)-3H-indene-1-carbonyl]amino]ethyl]piperazine-1-carboxamide
SMILESNC(=O)N1CCN(CCNC(=O)C2=C(C3=Cc4cc(Cl)ccc4C3)Cc3cc(Br)ccc32)CC1
InChIInChI=1S/C26H26BrClN4O2/c27-20-2-4-22-19(13-20)15-23(18-11-16-1-3-21(28)14-17(16)12-18)24(22)25(33)30-5-6-31-7-9-32(10-8-31)26(29)34/h1-4,12-14H,5-11,15H2,(H2,29,34)(H,30,33)
InChIKeyVFKQAQYXNYAJNA-UHFFFAOYSA-N
XLogP3.86
TPSA78.67 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500541.88
LogP ≤ 53.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[2-[[5-bromo-2-(5-chloro-1H-inden-2-yl)-3H-indene-1-carbonyl]amino]ethyl]piperazine-1-carboxamide?
The IUPAC name of 4-[2-[[5-bromo-2-(5-chloro-1H-inden-2-yl)-3H-indene-1-carbonyl]amino]ethyl]piperazine-1-carboxamide (CID 153039638) is 4-[2-[[5-bromo-2-(5-chloro-1H-inden-2-yl)-3H-indene-1-carbonyl]amino]ethyl]piperazine-1-carboxamide.
What is the SMILES notation for 4-[2-[[5-bromo-2-(5-chloro-1H-inden-2-yl)-3H-indene-1-carbonyl]amino]ethyl]piperazine-1-carboxamide?
The canonical SMILES for 4-[2-[[5-bromo-2-(5-chloro-1H-inden-2-yl)-3H-indene-1-carbonyl]amino]ethyl]piperazine-1-carboxamide is NC(=O)N1CCN(CCNC(=O)C2=C(C3=Cc4cc(Cl)ccc4C3)Cc3cc(Br)ccc32)CC1.
What is the InChIKey of 4-[2-[[5-bromo-2-(5-chloro-1H-inden-2-yl)-3H-indene-1-carbonyl]amino]ethyl]piperazine-1-carboxamide?
The InChIKey is VFKQAQYXNYAJNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26BrClN4O2/c27-20-2-4-22-19(13-20)15-23(18-11-16-1-3-21(28)14-17(16)12-18)24(22)25(33)30-5-6-31-7-9-32(10-8-31)26(29)34/h1-4,12-14H,5-11,15H2,(H2,29,34)(H,30,33).
What are the key properties of 4-[2-[[5-bromo-2-(5-chloro-1H-inden-2-yl)-3H-indene-1-carbonyl]amino]ethyl]piperazine-1-carboxamide?
4-[2-[[5-bromo-2-(5-chloro-1H-inden-2-yl)-3H-indene-1-carbonyl]amino]ethyl]piperazine-1-carboxamide has a molecular weight of 541.88 g/mol, XLogP of 3.86, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[[5-bromo-2-(5-chloro-1H-inden-2-yl)-3H-indene-1-carbonyl]amino]ethyl]piperazine-1-carboxamide is sourced from PubChem (CID 153039638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).