(3E)-5-[5-[(2S)-2-amino-3-phenylpropoxy]-3-pyridinyl]-3-(furan-2-ylmethylidene)-1H-indol-2-one

C27H23N3O3 — CID 16731987

IUPAC(3E)-5-[5-[(2S)-2-amino-3-phenylpropoxy]-3-pyridinyl]-3-(furan-2-ylmethylidene)-1H-indol-2-one
SMILESN[C@H](COc1cncc(-c2ccc3c(c2)/C(=C\c2ccco2)C(=O)N3)c1)Cc1ccccc1
InChIInChI=1S/C27H23N3O3/c28-21(11-18-5-2-1-3-6-18)17-33-23-12-20(15-29-16-23)19-8-9-26-24(13-19)25(27(31)30-26)14-22-7-4-10-32-22/h1-10,12-16,21H,11,17,28H2,(H,30,31)/b25-14+/t21-/m0/s1
InChIKeyRHOXUCVDAMLMFG-NFCNUSAFSA-N
MW437.50 g/mol
LogP4.78
Rot. Bonds7

About (3E)-5-[5-[(2S)-2-amino-3-phenylpropoxy]-3-pyridinyl]-3-(furan-2-ylmethylidene)-1H-indol-2-one

(3E)-5-[5-[(2S)-2-amino-3-phenylpropoxy]-3-pyridinyl]-3-(furan-2-ylmethylidene)-1H-indol-2-one (PubChem CID 16731987) has the molecular formula C27H23N3O3 and a molecular weight of 437.50 g/mol. Its IUPAC name is (3E)-5-[5-[(2S)-2-amino-3-phenylpropoxy]-3-pyridinyl]-3-(furan-2-ylmethylidene)-1H-indol-2-one.

Molecular Properties

Compound Name(3E)-5-[5-[(2S)-2-amino-3-phenylpropoxy]-3-pyridinyl]-3-(furan-2-ylmethylidene)-1H-indol-2-one
PubChem CID16731987
Molecular FormulaC27H23N3O3
Molecular Weight437.50 g/mol
Exact Mass437.17
IUPAC Name(3E)-5-[5-[(2S)-2-amino-3-phenylpropoxy]-3-pyridinyl]-3-(furan-2-ylmethylidene)-1H-indol-2-one
SMILESN[C@H](COc1cncc(-c2ccc3c(c2)/C(=C\c2ccco2)C(=O)N3)c1)Cc1ccccc1
InChIInChI=1S/C27H23N3O3/c28-21(11-18-5-2-1-3-6-18)17-33-23-12-20(15-29-16-23)19-8-9-26-24(13-19)25(27(31)30-26)14-22-7-4-10-32-22/h1-10,12-16,21H,11,17,28H2,(H,30,31)/b25-14+/t21-/m0/s1
InChIKeyRHOXUCVDAMLMFG-NFCNUSAFSA-N
XLogP4.78
TPSA90.38 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.50
LogP ≤ 54.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3E)-5-[5-[(2S)-2-amino-3-phenylpropoxy]-3-pyridinyl]-3-(furan-2-ylmethylidene)-1H-indol-2-one?
The IUPAC name of (3E)-5-[5-[(2S)-2-amino-3-phenylpropoxy]-3-pyridinyl]-3-(furan-2-ylmethylidene)-1H-indol-2-one (CID 16731987) is (3E)-5-[5-[(2S)-2-amino-3-phenylpropoxy]-3-pyridinyl]-3-(furan-2-ylmethylidene)-1H-indol-2-one.
What is the SMILES notation for (3E)-5-[5-[(2S)-2-amino-3-phenylpropoxy]-3-pyridinyl]-3-(furan-2-ylmethylidene)-1H-indol-2-one?
The canonical SMILES for (3E)-5-[5-[(2S)-2-amino-3-phenylpropoxy]-3-pyridinyl]-3-(furan-2-ylmethylidene)-1H-indol-2-one is N[C@H](COc1cncc(-c2ccc3c(c2)/C(=C\c2ccco2)C(=O)N3)c1)Cc1ccccc1.
What is the InChIKey of (3E)-5-[5-[(2S)-2-amino-3-phenylpropoxy]-3-pyridinyl]-3-(furan-2-ylmethylidene)-1H-indol-2-one?
The InChIKey is RHOXUCVDAMLMFG-NFCNUSAFSA-N. The full InChI is InChI=1S/C27H23N3O3/c28-21(11-18-5-2-1-3-6-18)17-33-23-12-20(15-29-16-23)19-8-9-26-24(13-19)25(27(31)30-26)14-22-7-4-10-32-22/h1-10,12-16,21H,11,17,28H2,(H,30,31)/b25-14+/t21-/m0/s1.
What are the key properties of (3E)-5-[5-[(2S)-2-amino-3-phenylpropoxy]-3-pyridinyl]-3-(furan-2-ylmethylidene)-1H-indol-2-one?
(3E)-5-[5-[(2S)-2-amino-3-phenylpropoxy]-3-pyridinyl]-3-(furan-2-ylmethylidene)-1H-indol-2-one has a molecular weight of 437.50 g/mol, XLogP of 4.78, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-5-[5-[(2S)-2-amino-3-phenylpropoxy]-3-pyridinyl]-3-(furan-2-ylmethylidene)-1H-indol-2-one is sourced from PubChem (CID 16731987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).