3-[4-[1-(7-methyl-1H-indol-6-yl)-2-(6-methyl-3-pyridinyl)ethoxy]phenyl]hex-4-ynoic acid

C29H28N2O3 — CID 90133116

IUPAC3-[4-[1-(7-methyl-1H-indol-6-yl)-2-(6-methyl-3-pyridinyl)ethoxy]phenyl]hex-4-ynoic acid
SMILESCC#CC(CC(=O)O)c1ccc(OC(Cc2ccc(C)nc2)c2ccc3cc[nH]c3c2C)cc1
InChIInChI=1S/C29H28N2O3/c1-4-5-24(17-28(32)33)22-8-11-25(12-9-22)34-27(16-21-7-6-19(2)31-18-21)26-13-10-23-14-15-30-29(23)20(26)3/h6-15,18,24,27,30H,16-17H2,1-3H3,(H,32,33)
InChIKeyBJXVWYDOICXLDU-UHFFFAOYSA-N
MW452.55 g/mol
LogP6.12
Rot. Bonds8

About 3-[4-[1-(7-methyl-1H-indol-6-yl)-2-(6-methyl-3-pyridinyl)ethoxy]phenyl]hex-4-ynoic acid

3-[4-[1-(7-methyl-1H-indol-6-yl)-2-(6-methyl-3-pyridinyl)ethoxy]phenyl]hex-4-ynoic acid (PubChem CID 90133116) has the molecular formula C29H28N2O3 and a molecular weight of 452.55 g/mol. Its IUPAC name is 3-[4-[1-(7-methyl-1H-indol-6-yl)-2-(6-methyl-3-pyridinyl)ethoxy]phenyl]hex-4-ynoic acid.

Molecular Properties

Compound Name3-[4-[1-(7-methyl-1H-indol-6-yl)-2-(6-methyl-3-pyridinyl)ethoxy]phenyl]hex-4-ynoic acid
PubChem CID90133116
Molecular FormulaC29H28N2O3
Molecular Weight452.55 g/mol
Exact Mass452.21
IUPAC Name3-[4-[1-(7-methyl-1H-indol-6-yl)-2-(6-methyl-3-pyridinyl)ethoxy]phenyl]hex-4-ynoic acid
SMILESCC#CC(CC(=O)O)c1ccc(OC(Cc2ccc(C)nc2)c2ccc3cc[nH]c3c2C)cc1
InChIInChI=1S/C29H28N2O3/c1-4-5-24(17-28(32)33)22-8-11-25(12-9-22)34-27(16-21-7-6-19(2)31-18-21)26-13-10-23-14-15-30-29(23)20(26)3/h6-15,18,24,27,30H,16-17H2,1-3H3,(H,32,33)
InChIKeyBJXVWYDOICXLDU-UHFFFAOYSA-N
XLogP6.12
TPSA75.21 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.55
LogP ≤ 56.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-[4-[2-(4-methoxyphenyl)-1-(7-methyl-1H-indol-6-yl)ethoxy]phenyl]hex-4-ynoic acid
CID 90133167
3-[4-[2-phenyl-1-(1H-pyrrolo[2,3-b]pyridin-6-yl)ethoxy]phenyl]hex-4-ynoic acid
CID 90133120
3-[4-[1-(7-methyl-1H-indol-6-yl)-2-phenylethoxy]phenyl]propanoic acid
CID 90132989
3-[4-[(1S)-1-(1H-indazol-4-yl)-2-phenylethoxy]phenyl]hex-4-ynoic acid
CID 90133284
(3S)-3-(4-pentan-3-yloxyphenyl)hex-4-ynoic acid
CID 138740408
3-[4-[(1S)-1-(1H-indazol-5-yl)-3-phenylpropoxy]phenyl]hex-4-ynoic acid
CID 90132936
(3S)-3-[4-[(1S)-1-(1H-indazol-6-yl)-2-pyrimidin-4-ylethoxy]phenyl]hex-4-ynoic acid
CID 142768712
(3R)-3-(4-phenylmethoxyphenyl)hex-4-ynoic acid
CID 59132754
(3S)-3-[4-[(1S)-1-(1H-indazol-5-yl)-2-pyridin-2-ylethoxy]phenyl]hex-4-ynoic acid
CID 142768717
3-[4-[(1S)-1-(1H-indazol-5-yl)-2-pyridin-2-ylethoxy]phenyl]hex-4-ynoic acid
CID 90133063
(3S)-3-[4-[(4-bromophenyl)methoxy]phenyl]hex-4-ynoic acid
CID 68673801
3-[4-[2-cyclopentyl-1-(7-methyl-1H-indazol-5-yl)ethoxy]phenyl]hex-4-ynoic acid
CID 90133076

Frequently Asked Questions

What is the IUPAC name of 3-[4-[1-(7-methyl-1H-indol-6-yl)-2-(6-methyl-3-pyridinyl)ethoxy]phenyl]hex-4-ynoic acid?
The IUPAC name of 3-[4-[1-(7-methyl-1H-indol-6-yl)-2-(6-methyl-3-pyridinyl)ethoxy]phenyl]hex-4-ynoic acid (CID 90133116) is 3-[4-[1-(7-methyl-1H-indol-6-yl)-2-(6-methyl-3-pyridinyl)ethoxy]phenyl]hex-4-ynoic acid.
What is the SMILES notation for 3-[4-[1-(7-methyl-1H-indol-6-yl)-2-(6-methyl-3-pyridinyl)ethoxy]phenyl]hex-4-ynoic acid?
The canonical SMILES for 3-[4-[1-(7-methyl-1H-indol-6-yl)-2-(6-methyl-3-pyridinyl)ethoxy]phenyl]hex-4-ynoic acid is CC#CC(CC(=O)O)c1ccc(OC(Cc2ccc(C)nc2)c2ccc3cc[nH]c3c2C)cc1.
What is the InChIKey of 3-[4-[1-(7-methyl-1H-indol-6-yl)-2-(6-methyl-3-pyridinyl)ethoxy]phenyl]hex-4-ynoic acid?
The InChIKey is BJXVWYDOICXLDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28N2O3/c1-4-5-24(17-28(32)33)22-8-11-25(12-9-22)34-27(16-21-7-6-19(2)31-18-21)26-13-10-23-14-15-30-29(23)20(26)3/h6-15,18,24,27,30H,16-17H2,1-3H3,(H,32,33).
What are the key properties of 3-[4-[1-(7-methyl-1H-indol-6-yl)-2-(6-methyl-3-pyridinyl)ethoxy]phenyl]hex-4-ynoic acid?
3-[4-[1-(7-methyl-1H-indol-6-yl)-2-(6-methyl-3-pyridinyl)ethoxy]phenyl]hex-4-ynoic acid has a molecular weight of 452.55 g/mol, XLogP of 6.12, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[1-(7-methyl-1H-indol-6-yl)-2-(6-methyl-3-pyridinyl)ethoxy]phenyl]hex-4-ynoic acid is sourced from PubChem (CID 90133116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).