CID 42599446

C29H24BrN3O2 — CID 42599446

IUPAC—
SMILESCN1C[C@@H](c2ccc(Br)cc2)[C@@]2(CCc3c([nH]c4ccccc34)C2=O)[C@]12C(=O)Nc1ccccc12
InChIInChI=1S/C29H24BrN3O2/c1-33-16-22(17-10-12-18(30)13-11-17)28(29(33)21-7-3-5-9-24(21)32-27(29)35)15-14-20-19-6-2-4-8-23(19)31-25(20)26(28)34/h2-13,22,31H,14-16H2,1H3,(H,32,35)/t22-,28+,29-/m0/s1
InChIKeyWZUSVPSMRVLSNZ-GJDOKZOISA-N
MW526.43 g/mol
LogP5.62
Rot. Bonds1

About CID 42599446

CID 42599446 (PubChem CID 42599446) has the molecular formula C29H24BrN3O2 and a molecular weight of 526.43 g/mol.

Molecular Properties

Compound NameCID 42599446
PubChem CID42599446
Molecular FormulaC29H24BrN3O2
Molecular Weight526.43 g/mol
Exact Mass525.11
IUPAC Name—
SMILESCN1C[C@@H](c2ccc(Br)cc2)[C@@]2(CCc3c([nH]c4ccccc34)C2=O)[C@]12C(=O)Nc1ccccc12
InChIInChI=1S/C29H24BrN3O2/c1-33-16-22(17-10-12-18(30)13-11-17)28(29(33)21-7-3-5-9-24(21)32-27(29)35)15-14-20-19-6-2-4-8-23(19)31-25(20)26(28)34/h2-13,22,31H,14-16H2,1H3,(H,32,35)/t22-,28+,29-/m0/s1
InChIKeyWZUSVPSMRVLSNZ-GJDOKZOISA-N
XLogP5.62
TPSA65.20 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500526.43
LogP ≤ 55.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 42599446?
The IUPAC name of CID 42599446 (CID 42599446) is not available.
What is the SMILES notation for CID 42599446?
The canonical SMILES for CID 42599446 is CN1C[C@@H](c2ccc(Br)cc2)[C@@]2(CCc3c([nH]c4ccccc34)C2=O)[C@]12C(=O)Nc1ccccc12.
What is the InChIKey of CID 42599446?
The InChIKey is WZUSVPSMRVLSNZ-GJDOKZOISA-N. The full InChI is InChI=1S/C29H24BrN3O2/c1-33-16-22(17-10-12-18(30)13-11-17)28(29(33)21-7-3-5-9-24(21)32-27(29)35)15-14-20-19-6-2-4-8-23(19)31-25(20)26(28)34/h2-13,22,31H,14-16H2,1H3,(H,32,35)/t22-,28+,29-/m0/s1.
What are the key properties of CID 42599446?
CID 42599446 has a molecular weight of 526.43 g/mol, XLogP of 5.62, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for CID 42599446 is sourced from PubChem (CID 42599446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).