3-[1-[[6-[ethyl(2-methoxyethyl)amino]-3-pyridinyl]sulfonyl]-5-phenyl-2,3-dihydroindol-3-yl]propanoic acid

C27H31N3O5S — CID 71213410

IUPAC3-[1-[[6-[ethyl(2-methoxyethyl)amino]-3-pyridinyl]sulfonyl]-5-phenyl-2,3-dihydroindol-3-yl]propanoic acid
SMILESCCN(CCOC)c1ccc(S(=O)(=O)N2CC(CCC(=O)O)c3cc(-c4ccccc4)ccc32)cn1
InChIInChI=1S/C27H31N3O5S/c1-3-29(15-16-35-2)26-13-11-23(18-28-26)36(33,34)30-19-22(10-14-27(31)32)24-17-21(9-12-25(24)30)20-7-5-4-6-8-20/h4-9,11-13,17-18,22H,3,10,14-16,19H2,1-2H3,(H,31,32)
InChIKeyRSNZOTKNWYXACJ-UHFFFAOYSA-N
MW509.63 g/mol
LogP4.38
Rot. Bonds11

About 3-[1-[[6-[ethyl(2-methoxyethyl)amino]-3-pyridinyl]sulfonyl]-5-phenyl-2,3-dihydroindol-3-yl]propanoic acid

3-[1-[[6-[ethyl(2-methoxyethyl)amino]-3-pyridinyl]sulfonyl]-5-phenyl-2,3-dihydroindol-3-yl]propanoic acid (PubChem CID 71213410) has the molecular formula C27H31N3O5S and a molecular weight of 509.63 g/mol. Its IUPAC name is 3-[1-[[6-[ethyl(2-methoxyethyl)amino]-3-pyridinyl]sulfonyl]-5-phenyl-2,3-dihydroindol-3-yl]propanoic acid.

Molecular Properties

Compound Name3-[1-[[6-[ethyl(2-methoxyethyl)amino]-3-pyridinyl]sulfonyl]-5-phenyl-2,3-dihydroindol-3-yl]propanoic acid
PubChem CID71213410
Molecular FormulaC27H31N3O5S
Molecular Weight509.63 g/mol
Exact Mass509.20
IUPAC Name3-[1-[[6-[ethyl(2-methoxyethyl)amino]-3-pyridinyl]sulfonyl]-5-phenyl-2,3-dihydroindol-3-yl]propanoic acid
SMILESCCN(CCOC)c1ccc(S(=O)(=O)N2CC(CCC(=O)O)c3cc(-c4ccccc4)ccc32)cn1
InChIInChI=1S/C27H31N3O5S/c1-3-29(15-16-35-2)26-13-11-23(18-28-26)36(33,34)30-19-22(10-14-27(31)32)24-17-21(9-12-25(24)30)20-7-5-4-6-8-20/h4-9,11-13,17-18,22H,3,10,14-16,19H2,1-2H3,(H,31,32)
InChIKeyRSNZOTKNWYXACJ-UHFFFAOYSA-N
XLogP4.38
TPSA100.04 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500509.63
LogP ≤ 54.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[1-[[6-[ethyl(2-methoxyethyl)amino]-3-pyridinyl]sulfonyl]-5-phenyl-2,3-dihydroindol-3-yl]propanoic acid?
The IUPAC name of 3-[1-[[6-[ethyl(2-methoxyethyl)amino]-3-pyridinyl]sulfonyl]-5-phenyl-2,3-dihydroindol-3-yl]propanoic acid (CID 71213410) is 3-[1-[[6-[ethyl(2-methoxyethyl)amino]-3-pyridinyl]sulfonyl]-5-phenyl-2,3-dihydroindol-3-yl]propanoic acid.
What is the SMILES notation for 3-[1-[[6-[ethyl(2-methoxyethyl)amino]-3-pyridinyl]sulfonyl]-5-phenyl-2,3-dihydroindol-3-yl]propanoic acid?
The canonical SMILES for 3-[1-[[6-[ethyl(2-methoxyethyl)amino]-3-pyridinyl]sulfonyl]-5-phenyl-2,3-dihydroindol-3-yl]propanoic acid is CCN(CCOC)c1ccc(S(=O)(=O)N2CC(CCC(=O)O)c3cc(-c4ccccc4)ccc32)cn1.
What is the InChIKey of 3-[1-[[6-[ethyl(2-methoxyethyl)amino]-3-pyridinyl]sulfonyl]-5-phenyl-2,3-dihydroindol-3-yl]propanoic acid?
The InChIKey is RSNZOTKNWYXACJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31N3O5S/c1-3-29(15-16-35-2)26-13-11-23(18-28-26)36(33,34)30-19-22(10-14-27(31)32)24-17-21(9-12-25(24)30)20-7-5-4-6-8-20/h4-9,11-13,17-18,22H,3,10,14-16,19H2,1-2H3,(H,31,32).
What are the key properties of 3-[1-[[6-[ethyl(2-methoxyethyl)amino]-3-pyridinyl]sulfonyl]-5-phenyl-2,3-dihydroindol-3-yl]propanoic acid?
3-[1-[[6-[ethyl(2-methoxyethyl)amino]-3-pyridinyl]sulfonyl]-5-phenyl-2,3-dihydroindol-3-yl]propanoic acid has a molecular weight of 509.63 g/mol, XLogP of 4.38, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[[6-[ethyl(2-methoxyethyl)amino]-3-pyridinyl]sulfonyl]-5-phenyl-2,3-dihydroindol-3-yl]propanoic acid is sourced from PubChem (CID 71213410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).