2-[4-[3-[(2-phenyl-7-propyl-1H-indol-6-yl)oxy]propoxy]indol-1-yl]acetic acid

C30H30N2O4 — CID 11663038

IUPAC2-[4-[3-[(2-phenyl-7-propyl-1H-indol-6-yl)oxy]propoxy]indol-1-yl]acetic acid
SMILESCCCc1c(OCCCOc2cccc3c2ccn3CC(=O)O)ccc2cc(-c3ccccc3)[nH]c12
InChIInChI=1S/C30H30N2O4/c1-2-8-24-28(14-13-22-19-25(31-30(22)24)21-9-4-3-5-10-21)36-18-7-17-35-27-12-6-11-26-23(27)15-16-32(26)20-29(33)34/h3-6,9-16,19,31H,2,7-8,17-18,20H2,1H3,(H,33,34)
InChIKeyYRFJWRCVNFMVHJ-UHFFFAOYSA-N
MW482.58 g/mol
LogP6.67
Rot. Bonds11

About 2-[4-[3-[(2-phenyl-7-propyl-1H-indol-6-yl)oxy]propoxy]indol-1-yl]acetic acid

2-[4-[3-[(2-phenyl-7-propyl-1H-indol-6-yl)oxy]propoxy]indol-1-yl]acetic acid (PubChem CID 11663038) has the molecular formula C30H30N2O4 and a molecular weight of 482.58 g/mol. Its IUPAC name is 2-[4-[3-[(2-phenyl-7-propyl-1H-indol-6-yl)oxy]propoxy]indol-1-yl]acetic acid.

Molecular Properties

Compound Name2-[4-[3-[(2-phenyl-7-propyl-1H-indol-6-yl)oxy]propoxy]indol-1-yl]acetic acid
PubChem CID11663038
Molecular FormulaC30H30N2O4
Molecular Weight482.58 g/mol
Exact Mass482.22
IUPAC Name2-[4-[3-[(2-phenyl-7-propyl-1H-indol-6-yl)oxy]propoxy]indol-1-yl]acetic acid
SMILESCCCc1c(OCCCOc2cccc3c2ccn3CC(=O)O)ccc2cc(-c3ccccc3)[nH]c12
InChIInChI=1S/C30H30N2O4/c1-2-8-24-28(14-13-22-19-25(31-30(22)24)21-9-4-3-5-10-21)36-18-7-17-35-27-12-6-11-26-23(27)15-16-32(26)20-29(33)34/h3-6,9-16,19,31H,2,7-8,17-18,20H2,1H3,(H,33,34)
InChIKeyYRFJWRCVNFMVHJ-UHFFFAOYSA-N
XLogP6.67
TPSA76.48 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500482.58
LogP ≤ 56.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[3-[(2-phenyl-7-propyl-1H-indol-6-yl)oxy]propoxy]indol-1-yl]acetic acid?
The IUPAC name of 2-[4-[3-[(2-phenyl-7-propyl-1H-indol-6-yl)oxy]propoxy]indol-1-yl]acetic acid (CID 11663038) is 2-[4-[3-[(2-phenyl-7-propyl-1H-indol-6-yl)oxy]propoxy]indol-1-yl]acetic acid.
What is the SMILES notation for 2-[4-[3-[(2-phenyl-7-propyl-1H-indol-6-yl)oxy]propoxy]indol-1-yl]acetic acid?
The canonical SMILES for 2-[4-[3-[(2-phenyl-7-propyl-1H-indol-6-yl)oxy]propoxy]indol-1-yl]acetic acid is CCCc1c(OCCCOc2cccc3c2ccn3CC(=O)O)ccc2cc(-c3ccccc3)[nH]c12.
What is the InChIKey of 2-[4-[3-[(2-phenyl-7-propyl-1H-indol-6-yl)oxy]propoxy]indol-1-yl]acetic acid?
The InChIKey is YRFJWRCVNFMVHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H30N2O4/c1-2-8-24-28(14-13-22-19-25(31-30(22)24)21-9-4-3-5-10-21)36-18-7-17-35-27-12-6-11-26-23(27)15-16-32(26)20-29(33)34/h3-6,9-16,19,31H,2,7-8,17-18,20H2,1H3,(H,33,34).
What are the key properties of 2-[4-[3-[(2-phenyl-7-propyl-1H-indol-6-yl)oxy]propoxy]indol-1-yl]acetic acid?
2-[4-[3-[(2-phenyl-7-propyl-1H-indol-6-yl)oxy]propoxy]indol-1-yl]acetic acid has a molecular weight of 482.58 g/mol, XLogP of 6.67, 11 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[3-[(2-phenyl-7-propyl-1H-indol-6-yl)oxy]propoxy]indol-1-yl]acetic acid is sourced from PubChem (CID 11663038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).