(3Z)-5-[5-[(2S)-2-amino-3-(1H-indol-3-yl)propoxy]-3-pyridinyl]-3-[(1-methylpyrrol-2-yl)methylidene]-1H-indol-2-one

C30H27N5O2 — CID 23647562

IUPAC(3Z)-5-[5-[(2S)-2-amino-3-(1H-indol-3-yl)propoxy]-3-pyridinyl]-3-[(1-methylpyrrol-2-yl)methylidene]-1H-indol-2-one
SMILESCn1cccc1/C=C1\C(=O)Nc2ccc(-c3cncc(OC[C@@H](N)Cc4c[nH]c5ccccc45)c3)cc21
InChIInChI=1S/C30H27N5O2/c1-35-10-4-5-23(35)14-27-26-13-19(8-9-29(26)34-30(27)36)20-12-24(17-32-15-20)37-18-22(31)11-21-16-33-28-7-3-2-6-25(21)28/h2-10,12-17,22,33H,11,18,31H2,1H3,(H,34,36)/b27-14-/t22-/m0/s1
InChIKeyDSZIZPVUNRPMTH-BAAUMNHKSA-N
MW489.58 g/mol
LogP5.01
Rot. Bonds7

About (3Z)-5-[5-[(2S)-2-amino-3-(1H-indol-3-yl)propoxy]-3-pyridinyl]-3-[(1-methylpyrrol-2-yl)methylidene]-1H-indol-2-one

(3Z)-5-[5-[(2S)-2-amino-3-(1H-indol-3-yl)propoxy]-3-pyridinyl]-3-[(1-methylpyrrol-2-yl)methylidene]-1H-indol-2-one (PubChem CID 23647562) has the molecular formula C30H27N5O2 and a molecular weight of 489.58 g/mol. Its IUPAC name is (3Z)-5-[5-[(2S)-2-amino-3-(1H-indol-3-yl)propoxy]-3-pyridinyl]-3-[(1-methylpyrrol-2-yl)methylidene]-1H-indol-2-one.

Molecular Properties

Compound Name(3Z)-5-[5-[(2S)-2-amino-3-(1H-indol-3-yl)propoxy]-3-pyridinyl]-3-[(1-methylpyrrol-2-yl)methylidene]-1H-indol-2-one
PubChem CID23647562
Molecular FormulaC30H27N5O2
Molecular Weight489.58 g/mol
Exact Mass489.22
IUPAC Name(3Z)-5-[5-[(2S)-2-amino-3-(1H-indol-3-yl)propoxy]-3-pyridinyl]-3-[(1-methylpyrrol-2-yl)methylidene]-1H-indol-2-one
SMILESCn1cccc1/C=C1\C(=O)Nc2ccc(-c3cncc(OC[C@@H](N)Cc4c[nH]c5ccccc45)c3)cc21
InChIInChI=1S/C30H27N5O2/c1-35-10-4-5-23(35)14-27-26-13-19(8-9-29(26)34-30(27)36)20-12-24(17-32-15-20)37-18-22(31)11-21-16-33-28-7-3-2-6-25(21)28/h2-10,12-17,22,33H,11,18,31H2,1H3,(H,34,36)/b27-14-/t22-/m0/s1
InChIKeyDSZIZPVUNRPMTH-BAAUMNHKSA-N
XLogP5.01
TPSA97.96 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500489.58
LogP ≤ 55.01
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}, {'alert_name': 'ene_five_het_K(4)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (3Z)-5-[5-[(2S)-2-amino-3-(1H-indol-3-yl)propoxy]-3-pyridinyl]-3-[(1-methylpyrrol-2-yl)methylidene]-1H-indol-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3Z)-5-[5-[(2S)-2-amino-3-(1H-indol-3-yl)propoxy]-3-pyridinyl]-3-[(1-methylpyrrol-2-yl)methylidene]-1H-indol-2-one?
The IUPAC name of (3Z)-5-[5-[(2S)-2-amino-3-(1H-indol-3-yl)propoxy]-3-pyridinyl]-3-[(1-methylpyrrol-2-yl)methylidene]-1H-indol-2-one (CID 23647562) is (3Z)-5-[5-[(2S)-2-amino-3-(1H-indol-3-yl)propoxy]-3-pyridinyl]-3-[(1-methylpyrrol-2-yl)methylidene]-1H-indol-2-one.
What is the SMILES notation for (3Z)-5-[5-[(2S)-2-amino-3-(1H-indol-3-yl)propoxy]-3-pyridinyl]-3-[(1-methylpyrrol-2-yl)methylidene]-1H-indol-2-one?
The canonical SMILES for (3Z)-5-[5-[(2S)-2-amino-3-(1H-indol-3-yl)propoxy]-3-pyridinyl]-3-[(1-methylpyrrol-2-yl)methylidene]-1H-indol-2-one is Cn1cccc1/C=C1\C(=O)Nc2ccc(-c3cncc(OC[C@@H](N)Cc4c[nH]c5ccccc45)c3)cc21.
What is the InChIKey of (3Z)-5-[5-[(2S)-2-amino-3-(1H-indol-3-yl)propoxy]-3-pyridinyl]-3-[(1-methylpyrrol-2-yl)methylidene]-1H-indol-2-one?
The InChIKey is DSZIZPVUNRPMTH-BAAUMNHKSA-N. The full InChI is InChI=1S/C30H27N5O2/c1-35-10-4-5-23(35)14-27-26-13-19(8-9-29(26)34-30(27)36)20-12-24(17-32-15-20)37-18-22(31)11-21-16-33-28-7-3-2-6-25(21)28/h2-10,12-17,22,33H,11,18,31H2,1H3,(H,34,36)/b27-14-/t22-/m0/s1.
What are the key properties of (3Z)-5-[5-[(2S)-2-amino-3-(1H-indol-3-yl)propoxy]-3-pyridinyl]-3-[(1-methylpyrrol-2-yl)methylidene]-1H-indol-2-one?
(3Z)-5-[5-[(2S)-2-amino-3-(1H-indol-3-yl)propoxy]-3-pyridinyl]-3-[(1-methylpyrrol-2-yl)methylidene]-1H-indol-2-one has a molecular weight of 489.58 g/mol, XLogP of 5.01, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z)-5-[5-[(2S)-2-amino-3-(1H-indol-3-yl)propoxy]-3-pyridinyl]-3-[(1-methylpyrrol-2-yl)methylidene]-1H-indol-2-one is sourced from PubChem (CID 23647562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).