CID 124802101

C29H23BrClN3O3 — CID 124802101

IUPAC—
SMILESCc1cc(Cl)c2c(c1)[C@]1(C(=O)N2)[C@H](C(=O)c2ccc(Br)cc2)[C@@]2(C(=O)Nc3ccccc32)[C@H]2CCCN21
InChIInChI=1S/C29H23BrClN3O3/c1-15-13-19-23(20(31)14-15)33-27(37)29(19)25(24(35)16-8-10-17(30)11-9-16)28(22-7-4-12-34(22)29)18-5-2-3-6-21(18)32-26(28)36/h2-3,5-6,8-11,13-14,22,25H,4,7,12H2,1H3,(H,32,36)(H,33,37)/t22-,25-,28+,29-/m1/s1
InChIKeyZUEMIEDFYRIAHR-LKFSIGMXSA-N
MW576.88 g/mol
LogP5.43
Rot. Bonds2

About CID 124802101

CID 124802101 (PubChem CID 124802101) has the molecular formula C29H23BrClN3O3 and a molecular weight of 576.88 g/mol.

Molecular Properties

Compound NameCID 124802101
PubChem CID124802101
Molecular FormulaC29H23BrClN3O3
Molecular Weight576.88 g/mol
Exact Mass575.06
IUPAC Name—
SMILESCc1cc(Cl)c2c(c1)[C@]1(C(=O)N2)[C@H](C(=O)c2ccc(Br)cc2)[C@@]2(C(=O)Nc3ccccc32)[C@H]2CCCN21
InChIInChI=1S/C29H23BrClN3O3/c1-15-13-19-23(20(31)14-15)33-27(37)29(19)25(24(35)16-8-10-17(30)11-9-16)28(22-7-4-12-34(22)29)18-5-2-3-6-21(18)32-26(28)36/h2-3,5-6,8-11,13-14,22,25H,4,7,12H2,1H3,(H,32,36)(H,33,37)/t22-,25-,28+,29-/m1/s1
InChIKeyZUEMIEDFYRIAHR-LKFSIGMXSA-N
XLogP5.43
TPSA78.51 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500576.88
LogP ≤ 55.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of CID 124802101?
The IUPAC name of CID 124802101 (CID 124802101) is not available.
What is the SMILES notation for CID 124802101?
The canonical SMILES for CID 124802101 is Cc1cc(Cl)c2c(c1)[C@]1(C(=O)N2)[C@H](C(=O)c2ccc(Br)cc2)[C@@]2(C(=O)Nc3ccccc32)[C@H]2CCCN21.
What is the InChIKey of CID 124802101?
The InChIKey is ZUEMIEDFYRIAHR-LKFSIGMXSA-N. The full InChI is InChI=1S/C29H23BrClN3O3/c1-15-13-19-23(20(31)14-15)33-27(37)29(19)25(24(35)16-8-10-17(30)11-9-16)28(22-7-4-12-34(22)29)18-5-2-3-6-21(18)32-26(28)36/h2-3,5-6,8-11,13-14,22,25H,4,7,12H2,1H3,(H,32,36)(H,33,37)/t22-,25-,28+,29-/m1/s1.
What are the key properties of CID 124802101?
CID 124802101 has a molecular weight of 576.88 g/mol, XLogP of 5.43, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 124802101 is sourced from PubChem (CID 124802101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).