CID 87725639

C23H34InN3 — CID 87725639

IUPAC—
SMILESCCCCC(CCC[In])c1cc2ccccc2c(N2CCN(CC)CC2)n1
InChIInChI=1S/C23H34N3.In/c1-4-7-11-19(10-5-2)22-18-20-12-8-9-13-21(20)23(24-22)26-16-14-25(6-3)15-17-26;/h8-9,12-13,18-19H,2,4-7,10-11,14-17H2,1,3H3;
InChIKeyMGPLTRMPPOJZFX-UHFFFAOYSA-N
MW467.36 g/mol
LogP5.02
Rot. Bonds9

About CID 87725639

CID 87725639 (PubChem CID 87725639) has the molecular formula C23H34InN3 and a molecular weight of 467.36 g/mol.

Molecular Properties

Compound NameCID 87725639
PubChem CID87725639
Molecular FormulaC23H34InN3
Molecular Weight467.36 g/mol
Exact Mass467.18
IUPAC Name—
SMILESCCCCC(CCC[In])c1cc2ccccc2c(N2CCN(CC)CC2)n1
InChIInChI=1S/C23H34N3.In/c1-4-7-11-19(10-5-2)22-18-20-12-8-9-13-21(20)23(24-22)26-16-14-25(6-3)15-17-26;/h8-9,12-13,18-19H,2,4-7,10-11,14-17H2,1,3H3;
InChIKeyMGPLTRMPPOJZFX-UHFFFAOYSA-N
XLogP5.02
TPSA19.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500467.36
LogP ≤ 55.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of CID 87725639?
The IUPAC name of CID 87725639 (CID 87725639) is not available.
What is the SMILES notation for CID 87725639?
The canonical SMILES for CID 87725639 is CCCCC(CCC[In])c1cc2ccccc2c(N2CCN(CC)CC2)n1.
What is the InChIKey of CID 87725639?
The InChIKey is MGPLTRMPPOJZFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H34N3.In/c1-4-7-11-19(10-5-2)22-18-20-12-8-9-13-21(20)23(24-22)26-16-14-25(6-3)15-17-26;/h8-9,12-13,18-19H,2,4-7,10-11,14-17H2,1,3H3;.
What are the key properties of CID 87725639?
CID 87725639 has a molecular weight of 467.36 g/mol, XLogP of 5.02, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for CID 87725639 is sourced from PubChem (CID 87725639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).