1H-indol-3-yl-[4-[5-(4-propylphenyl)pentan-2-yloxy]phenyl]methanone

C29H31NO2 — CID 57043470

IUPAC1H-indol-3-yl-[4-[5-(4-propylphenyl)pentan-2-yloxy]phenyl]methanone
SMILESCCCc1ccc(CCCC(C)Oc2ccc(C(=O)c3c[nH]c4ccccc34)cc2)cc1
InChIInChI=1S/C29H31NO2/c1-3-7-22-12-14-23(15-13-22)9-6-8-21(2)32-25-18-16-24(17-19-25)29(31)27-20-30-28-11-5-4-10-26(27)28/h4-5,10-21,30H,3,6-9H2,1-2H3
InChIKeySTJNLNNLXVLTBP-UHFFFAOYSA-N
MW425.57 g/mol
LogP7.14
Rot. Bonds10

About 1H-indol-3-yl-[4-[5-(4-propylphenyl)pentan-2-yloxy]phenyl]methanone

1H-indol-3-yl-[4-[5-(4-propylphenyl)pentan-2-yloxy]phenyl]methanone (PubChem CID 57043470) has the molecular formula C29H31NO2 and a molecular weight of 425.57 g/mol. Its IUPAC name is 1H-indol-3-yl-[4-[5-(4-propylphenyl)pentan-2-yloxy]phenyl]methanone.

Molecular Properties

Compound Name1H-indol-3-yl-[4-[5-(4-propylphenyl)pentan-2-yloxy]phenyl]methanone
PubChem CID57043470
Molecular FormulaC29H31NO2
Molecular Weight425.57 g/mol
Exact Mass425.24
IUPAC Name1H-indol-3-yl-[4-[5-(4-propylphenyl)pentan-2-yloxy]phenyl]methanone
SMILESCCCc1ccc(CCCC(C)Oc2ccc(C(=O)c3c[nH]c4ccccc34)cc2)cc1
InChIInChI=1S/C29H31NO2/c1-3-7-22-12-14-23(15-13-22)9-6-8-21(2)32-25-18-16-24(17-19-25)29(31)27-20-30-28-11-5-4-10-26(27)28/h4-5,10-21,30H,3,6-9H2,1-2H3
InChIKeySTJNLNNLXVLTBP-UHFFFAOYSA-N
XLogP7.14
TPSA42.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500425.57
LogP ≤ 57.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1H-indol-3-yl-[4-[5-(4-propylphenyl)pentan-2-yloxy]phenyl]methanone?
The IUPAC name of 1H-indol-3-yl-[4-[5-(4-propylphenyl)pentan-2-yloxy]phenyl]methanone (CID 57043470) is 1H-indol-3-yl-[4-[5-(4-propylphenyl)pentan-2-yloxy]phenyl]methanone.
What is the SMILES notation for 1H-indol-3-yl-[4-[5-(4-propylphenyl)pentan-2-yloxy]phenyl]methanone?
The canonical SMILES for 1H-indol-3-yl-[4-[5-(4-propylphenyl)pentan-2-yloxy]phenyl]methanone is CCCc1ccc(CCCC(C)Oc2ccc(C(=O)c3c[nH]c4ccccc34)cc2)cc1.
What is the InChIKey of 1H-indol-3-yl-[4-[5-(4-propylphenyl)pentan-2-yloxy]phenyl]methanone?
The InChIKey is STJNLNNLXVLTBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31NO2/c1-3-7-22-12-14-23(15-13-22)9-6-8-21(2)32-25-18-16-24(17-19-25)29(31)27-20-30-28-11-5-4-10-26(27)28/h4-5,10-21,30H,3,6-9H2,1-2H3.
What are the key properties of 1H-indol-3-yl-[4-[5-(4-propylphenyl)pentan-2-yloxy]phenyl]methanone?
1H-indol-3-yl-[4-[5-(4-propylphenyl)pentan-2-yloxy]phenyl]methanone has a molecular weight of 425.57 g/mol, XLogP of 7.14, 10 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1H-indol-3-yl-[4-[5-(4-propylphenyl)pentan-2-yloxy]phenyl]methanone is sourced from PubChem (CID 57043470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).