3-[1-[4-(morpholin-4-ylmethyl)phenyl]-3-(2-phenylethyl)indol-5-yl]propanoic acid

C30H32N2O3 — CID 59317800

IUPAC3-[1-[4-(morpholin-4-ylmethyl)phenyl]-3-(2-phenylethyl)indol-5-yl]propanoic acid
SMILESO=C(O)CCc1ccc2c(c1)c(CCc1ccccc1)cn2-c1ccc(CN2CCOCC2)cc1
InChIInChI=1S/C30H32N2O3/c33-30(34)15-10-24-9-14-29-28(20-24)26(11-6-23-4-2-1-3-5-23)22-32(29)27-12-7-25(8-13-27)21-31-16-18-35-19-17-31/h1-5,7-9,12-14,20,22H,6,10-11,15-19,21H2,(H,33,34)
InChIKeyBLEDQHDYRSANMH-UHFFFAOYSA-N
MW468.60 g/mol
LogP5.27
Rot. Bonds9

About 3-[1-[4-(morpholin-4-ylmethyl)phenyl]-3-(2-phenylethyl)indol-5-yl]propanoic acid

3-[1-[4-(morpholin-4-ylmethyl)phenyl]-3-(2-phenylethyl)indol-5-yl]propanoic acid (PubChem CID 59317800) has the molecular formula C30H32N2O3 and a molecular weight of 468.60 g/mol. Its IUPAC name is 3-[1-[4-(morpholin-4-ylmethyl)phenyl]-3-(2-phenylethyl)indol-5-yl]propanoic acid.

Molecular Properties

Compound Name3-[1-[4-(morpholin-4-ylmethyl)phenyl]-3-(2-phenylethyl)indol-5-yl]propanoic acid
PubChem CID59317800
Molecular FormulaC30H32N2O3
Molecular Weight468.60 g/mol
Exact Mass468.24
IUPAC Name3-[1-[4-(morpholin-4-ylmethyl)phenyl]-3-(2-phenylethyl)indol-5-yl]propanoic acid
SMILESO=C(O)CCc1ccc2c(c1)c(CCc1ccccc1)cn2-c1ccc(CN2CCOCC2)cc1
InChIInChI=1S/C30H32N2O3/c33-30(34)15-10-24-9-14-29-28(20-24)26(11-6-23-4-2-1-3-5-23)22-32(29)27-12-7-25(8-13-27)21-31-16-18-35-19-17-31/h1-5,7-9,12-14,20,22H,6,10-11,15-19,21H2,(H,33,34)
InChIKeyBLEDQHDYRSANMH-UHFFFAOYSA-N
XLogP5.27
TPSA54.70 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.60
LogP ≤ 55.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[1-[4-(morpholin-4-ylmethyl)phenyl]-3-(2-phenylethyl)indol-5-yl]propanoic acid?
The IUPAC name of 3-[1-[4-(morpholin-4-ylmethyl)phenyl]-3-(2-phenylethyl)indol-5-yl]propanoic acid (CID 59317800) is 3-[1-[4-(morpholin-4-ylmethyl)phenyl]-3-(2-phenylethyl)indol-5-yl]propanoic acid.
What is the SMILES notation for 3-[1-[4-(morpholin-4-ylmethyl)phenyl]-3-(2-phenylethyl)indol-5-yl]propanoic acid?
The canonical SMILES for 3-[1-[4-(morpholin-4-ylmethyl)phenyl]-3-(2-phenylethyl)indol-5-yl]propanoic acid is O=C(O)CCc1ccc2c(c1)c(CCc1ccccc1)cn2-c1ccc(CN2CCOCC2)cc1.
What is the InChIKey of 3-[1-[4-(morpholin-4-ylmethyl)phenyl]-3-(2-phenylethyl)indol-5-yl]propanoic acid?
The InChIKey is BLEDQHDYRSANMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H32N2O3/c33-30(34)15-10-24-9-14-29-28(20-24)26(11-6-23-4-2-1-3-5-23)22-32(29)27-12-7-25(8-13-27)21-31-16-18-35-19-17-31/h1-5,7-9,12-14,20,22H,6,10-11,15-19,21H2,(H,33,34).
What are the key properties of 3-[1-[4-(morpholin-4-ylmethyl)phenyl]-3-(2-phenylethyl)indol-5-yl]propanoic acid?
3-[1-[4-(morpholin-4-ylmethyl)phenyl]-3-(2-phenylethyl)indol-5-yl]propanoic acid has a molecular weight of 468.60 g/mol, XLogP of 5.27, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[4-(morpholin-4-ylmethyl)phenyl]-3-(2-phenylethyl)indol-5-yl]propanoic acid is sourced from PubChem (CID 59317800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).