5-[5-[(2S)-2-amino-3-(1H-indol-3-yl)propoxy]-3-pyridinyl]-3-propan-2-ylidene-1H-indol-2-one

C27H26N4O2 — CID 23647554

IUPAC5-[5-[(2S)-2-amino-3-(1H-indol-3-yl)propoxy]-3-pyridinyl]-3-propan-2-ylidene-1H-indol-2-one
SMILESCC(C)=C1C(=O)Nc2ccc(-c3cncc(OC[C@@H](N)Cc4c[nH]c5ccccc45)c3)cc21
InChIInChI=1S/C27H26N4O2/c1-16(2)26-23-11-17(7-8-25(23)31-27(26)32)18-10-21(14-29-12-18)33-15-20(28)9-19-13-30-24-6-4-3-5-22(19)24/h3-8,10-14,20,30H,9,15,28H2,1-2H3,(H,31,32)/t20-/m0/s1
InChIKeyYAAYJTOFCDAUQL-FQEVSTJZSA-N
MW438.53 g/mol
LogP4.92
Rot. Bonds6

About 5-[5-[(2S)-2-amino-3-(1H-indol-3-yl)propoxy]-3-pyridinyl]-3-propan-2-ylidene-1H-indol-2-one

5-[5-[(2S)-2-amino-3-(1H-indol-3-yl)propoxy]-3-pyridinyl]-3-propan-2-ylidene-1H-indol-2-one (PubChem CID 23647554) has the molecular formula C27H26N4O2 and a molecular weight of 438.53 g/mol. Its IUPAC name is 5-[5-[(2S)-2-amino-3-(1H-indol-3-yl)propoxy]-3-pyridinyl]-3-propan-2-ylidene-1H-indol-2-one.

Molecular Properties

Compound Name5-[5-[(2S)-2-amino-3-(1H-indol-3-yl)propoxy]-3-pyridinyl]-3-propan-2-ylidene-1H-indol-2-one
PubChem CID23647554
Molecular FormulaC27H26N4O2
Molecular Weight438.53 g/mol
Exact Mass438.21
IUPAC Name5-[5-[(2S)-2-amino-3-(1H-indol-3-yl)propoxy]-3-pyridinyl]-3-propan-2-ylidene-1H-indol-2-one
SMILESCC(C)=C1C(=O)Nc2ccc(-c3cncc(OC[C@@H](N)Cc4c[nH]c5ccccc45)c3)cc21
InChIInChI=1S/C27H26N4O2/c1-16(2)26-23-11-17(7-8-25(23)31-27(26)32)18-10-21(14-29-12-18)33-15-20(28)9-19-13-30-24-6-4-3-5-22(19)24/h3-8,10-14,20,30H,9,15,28H2,1-2H3,(H,31,32)/t20-/m0/s1
InChIKeyYAAYJTOFCDAUQL-FQEVSTJZSA-N
XLogP4.92
TPSA93.03 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.53
LogP ≤ 54.92
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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 5-[5-[(2S)-2-amino-3-(1H-indol-3-yl)propoxy]-3-pyridinyl]-3-propan-2-ylidene-1H-indol-2-one?
The IUPAC name of 5-[5-[(2S)-2-amino-3-(1H-indol-3-yl)propoxy]-3-pyridinyl]-3-propan-2-ylidene-1H-indol-2-one (CID 23647554) is 5-[5-[(2S)-2-amino-3-(1H-indol-3-yl)propoxy]-3-pyridinyl]-3-propan-2-ylidene-1H-indol-2-one.
What is the SMILES notation for 5-[5-[(2S)-2-amino-3-(1H-indol-3-yl)propoxy]-3-pyridinyl]-3-propan-2-ylidene-1H-indol-2-one?
The canonical SMILES for 5-[5-[(2S)-2-amino-3-(1H-indol-3-yl)propoxy]-3-pyridinyl]-3-propan-2-ylidene-1H-indol-2-one is CC(C)=C1C(=O)Nc2ccc(-c3cncc(OC[C@@H](N)Cc4c[nH]c5ccccc45)c3)cc21.
What is the InChIKey of 5-[5-[(2S)-2-amino-3-(1H-indol-3-yl)propoxy]-3-pyridinyl]-3-propan-2-ylidene-1H-indol-2-one?
The InChIKey is YAAYJTOFCDAUQL-FQEVSTJZSA-N. The full InChI is InChI=1S/C27H26N4O2/c1-16(2)26-23-11-17(7-8-25(23)31-27(26)32)18-10-21(14-29-12-18)33-15-20(28)9-19-13-30-24-6-4-3-5-22(19)24/h3-8,10-14,20,30H,9,15,28H2,1-2H3,(H,31,32)/t20-/m0/s1.
What are the key properties of 5-[5-[(2S)-2-amino-3-(1H-indol-3-yl)propoxy]-3-pyridinyl]-3-propan-2-ylidene-1H-indol-2-one?
5-[5-[(2S)-2-amino-3-(1H-indol-3-yl)propoxy]-3-pyridinyl]-3-propan-2-ylidene-1H-indol-2-one has a molecular weight of 438.53 g/mol, XLogP of 4.92, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[5-[(2S)-2-amino-3-(1H-indol-3-yl)propoxy]-3-pyridinyl]-3-propan-2-ylidene-1H-indol-2-one is sourced from PubChem (CID 23647554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).