2-methyl-2-[1-[3-[4-(naphthalene-2-carbonyl)-2-propylphenoxy]propyl]indol-4-yl]oxypropanoic acid

C35H35NO5 — CID 42625954

IUPAC2-methyl-2-[1-[3-[4-(naphthalene-2-carbonyl)-2-propylphenoxy]propyl]indol-4-yl]oxypropanoic acid
SMILESCCCc1cc(C(=O)c2ccc3ccccc3c2)ccc1OCCCn1ccc2c(OC(C)(C)C(=O)O)cccc21
InChIInChI=1S/C35H35NO5/c1-4-9-26-23-28(33(37)27-15-14-24-10-5-6-11-25(24)22-27)16-17-31(26)40-21-8-19-36-20-18-29-30(36)12-7-13-32(29)41-35(2,3)34(38)39/h5-7,10-18,20,22-23H,4,8-9,19,21H2,1-3H3,(H,38,39)
InChIKeyGPTWEMFMXWCRLE-UHFFFAOYSA-N
MW549.67 g/mol
LogP7.69
Rot. Bonds12

About 2-methyl-2-[1-[3-[4-(naphthalene-2-carbonyl)-2-propylphenoxy]propyl]indol-4-yl]oxypropanoic acid

2-methyl-2-[1-[3-[4-(naphthalene-2-carbonyl)-2-propylphenoxy]propyl]indol-4-yl]oxypropanoic acid (PubChem CID 42625954) has the molecular formula C35H35NO5 and a molecular weight of 549.67 g/mol. Its IUPAC name is 2-methyl-2-[1-[3-[4-(naphthalene-2-carbonyl)-2-propylphenoxy]propyl]indol-4-yl]oxypropanoic acid.

Molecular Properties

Compound Name2-methyl-2-[1-[3-[4-(naphthalene-2-carbonyl)-2-propylphenoxy]propyl]indol-4-yl]oxypropanoic acid
PubChem CID42625954
Molecular FormulaC35H35NO5
Molecular Weight549.67 g/mol
Exact Mass549.25
IUPAC Name2-methyl-2-[1-[3-[4-(naphthalene-2-carbonyl)-2-propylphenoxy]propyl]indol-4-yl]oxypropanoic acid
SMILESCCCc1cc(C(=O)c2ccc3ccccc3c2)ccc1OCCCn1ccc2c(OC(C)(C)C(=O)O)cccc21
InChIInChI=1S/C35H35NO5/c1-4-9-26-23-28(33(37)27-15-14-24-10-5-6-11-25(24)22-27)16-17-31(26)40-21-8-19-36-20-18-29-30(36)12-7-13-32(29)41-35(2,3)34(38)39/h5-7,10-18,20,22-23H,4,8-9,19,21H2,1-3H3,(H,38,39)
InChIKeyGPTWEMFMXWCRLE-UHFFFAOYSA-N
XLogP7.69
TPSA77.76 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500549.67
LogP ≤ 57.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-methyl-2-[1-[3-[4-(naphthalene-2-carbonyl)-2-propylphenoxy]propyl]indol-4-yl]oxypropanoic acid?
The IUPAC name of 2-methyl-2-[1-[3-[4-(naphthalene-2-carbonyl)-2-propylphenoxy]propyl]indol-4-yl]oxypropanoic acid (CID 42625954) is 2-methyl-2-[1-[3-[4-(naphthalene-2-carbonyl)-2-propylphenoxy]propyl]indol-4-yl]oxypropanoic acid.
What is the SMILES notation for 2-methyl-2-[1-[3-[4-(naphthalene-2-carbonyl)-2-propylphenoxy]propyl]indol-4-yl]oxypropanoic acid?
The canonical SMILES for 2-methyl-2-[1-[3-[4-(naphthalene-2-carbonyl)-2-propylphenoxy]propyl]indol-4-yl]oxypropanoic acid is CCCc1cc(C(=O)c2ccc3ccccc3c2)ccc1OCCCn1ccc2c(OC(C)(C)C(=O)O)cccc21.
What is the InChIKey of 2-methyl-2-[1-[3-[4-(naphthalene-2-carbonyl)-2-propylphenoxy]propyl]indol-4-yl]oxypropanoic acid?
The InChIKey is GPTWEMFMXWCRLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H35NO5/c1-4-9-26-23-28(33(37)27-15-14-24-10-5-6-11-25(24)22-27)16-17-31(26)40-21-8-19-36-20-18-29-30(36)12-7-13-32(29)41-35(2,3)34(38)39/h5-7,10-18,20,22-23H,4,8-9,19,21H2,1-3H3,(H,38,39).
What are the key properties of 2-methyl-2-[1-[3-[4-(naphthalene-2-carbonyl)-2-propylphenoxy]propyl]indol-4-yl]oxypropanoic acid?
2-methyl-2-[1-[3-[4-(naphthalene-2-carbonyl)-2-propylphenoxy]propyl]indol-4-yl]oxypropanoic acid has a molecular weight of 549.67 g/mol, XLogP of 7.69, 12 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-2-[1-[3-[4-(naphthalene-2-carbonyl)-2-propylphenoxy]propyl]indol-4-yl]oxypropanoic acid is sourced from PubChem (CID 42625954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).