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

C30H25N5O2 — CID 23647560

IUPAC(3Z)-5-[5-[(2S)-2-amino-3-(1H-indol-3-yl)propoxy]-3-pyridinyl]-3-(pyridin-2-ylmethylidene)-1H-indol-2-one
SMILESN[C@H](COc1cncc(-c2ccc3c(c2)/C(=C/c2ccccn2)C(=O)N3)c1)Cc1c[nH]c2ccccc12
InChIInChI=1S/C30H25N5O2/c31-22(11-21-16-34-28-7-2-1-6-25(21)28)18-37-24-12-20(15-32-17-24)19-8-9-29-26(13-19)27(30(36)35-29)14-23-5-3-4-10-33-23/h1-10,12-17,22,34H,11,18,31H2,(H,35,36)/b27-14-/t22-/m0/s1
InChIKeyIJHFVJPXTJREJF-BAAUMNHKSA-N
MW487.56 g/mol
LogP5.07
Rot. Bonds7

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

(3Z)-5-[5-[(2S)-2-amino-3-(1H-indol-3-yl)propoxy]-3-pyridinyl]-3-(pyridin-2-ylmethylidene)-1H-indol-2-one (PubChem CID 23647560) has the molecular formula C30H25N5O2 and a molecular weight of 487.56 g/mol. Its IUPAC name is (3Z)-5-[5-[(2S)-2-amino-3-(1H-indol-3-yl)propoxy]-3-pyridinyl]-3-(pyridin-2-ylmethylidene)-1H-indol-2-one.

Molecular Properties

Compound Name(3Z)-5-[5-[(2S)-2-amino-3-(1H-indol-3-yl)propoxy]-3-pyridinyl]-3-(pyridin-2-ylmethylidene)-1H-indol-2-one
PubChem CID23647560
Molecular FormulaC30H25N5O2
Molecular Weight487.56 g/mol
Exact Mass487.20
IUPAC Name(3Z)-5-[5-[(2S)-2-amino-3-(1H-indol-3-yl)propoxy]-3-pyridinyl]-3-(pyridin-2-ylmethylidene)-1H-indol-2-one
SMILESN[C@H](COc1cncc(-c2ccc3c(c2)/C(=C/c2ccccn2)C(=O)N3)c1)Cc1c[nH]c2ccccc12
InChIInChI=1S/C30H25N5O2/c31-22(11-21-16-34-28-7-2-1-6-25(21)28)18-37-24-12-20(15-32-17-24)19-8-9-29-26(13-19)27(30(36)35-29)14-23-5-3-4-10-33-23/h1-10,12-17,22,34H,11,18,31H2,(H,35,36)/b27-14-/t22-/m0/s1
InChIKeyIJHFVJPXTJREJF-BAAUMNHKSA-N
XLogP5.07
TPSA105.92 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500487.56
LogP ≤ 55.07
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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

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Related Compounds

5-[5-[(2S)-2-amino-3-(1H-indol-3-yl)propoxy]-3-pyridinyl]-1H-indole-2,3-dione
CID 23647542
5-[5-[2-amino-3-(1H-indol-3-yl)propoxy]-3-pyridinyl]-2,3-dihydroisoindol-1-one
CID 22607306
5-[5-[(2S)-2-amino-3-(1H-indol-3-yl)propoxy]-3-pyridinyl]-1,3-dihydroindol-2-one
CID 10237631
(2S)-1-(1H-indol-3-yl)-3-[[5-(3-methyl-1H-isoindol-5-yl)-3-pyridinyl]oxy]propan-2-amine
CID 153027718
(2S)-1-(1H-indol-3-yl)-3-[[5-[(E)-2-pyridin-2-ylethenyl]-3-pyridinyl]oxy]propan-2-amine
CID 10287078
(2R)-1-(1H-indol-3-yl)-3-[(5-isoquinolin-6-yl-3-pyridinyl)oxy]propan-2-amine
CID 10194205
(2S)-1-(1H-indol-3-yl)-3-[[5-(3-methyl-2H-indazol-5-yl)-3-pyridinyl]oxy]propan-2-amine
CID 10172943
(2S)-1-[[5-(2H-benzotriazol-5-yl)-3-pyridinyl]oxy]-3-(1H-indol-3-yl)propan-2-amine
CID 20744785
4-[5-[2-amino-3-(1H-indol-3-yl)propoxy]-3-pyridinyl]benzoic acid
CID 22607536
5-[5-[(2S)-2-amino-3-(1H-indol-3-yl)propoxy]-3-pyridinyl]-1,3-dihydropyrrolo[2,3-b]pyridin-2-one
CID 23647541
(2S)-1-(1H-indol-3-yl)-3-[[5-(3-pyridin-4-ylisoquinolin-6-yl)-3-pyridinyl]oxy]propan-2-amine
CID 23647587
[[amino-[4-[5-[(2R)-2-amino-3-(1H-indol-3-yl)propoxy]-3-pyridinyl]phenyl]methylidene]amino] 2,2,2-trifluoroacetate
CID 173227110

Frequently Asked Questions

What is the IUPAC name of (3Z)-5-[5-[(2S)-2-amino-3-(1H-indol-3-yl)propoxy]-3-pyridinyl]-3-(pyridin-2-ylmethylidene)-1H-indol-2-one?
The IUPAC name of (3Z)-5-[5-[(2S)-2-amino-3-(1H-indol-3-yl)propoxy]-3-pyridinyl]-3-(pyridin-2-ylmethylidene)-1H-indol-2-one (CID 23647560) is (3Z)-5-[5-[(2S)-2-amino-3-(1H-indol-3-yl)propoxy]-3-pyridinyl]-3-(pyridin-2-ylmethylidene)-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-(pyridin-2-ylmethylidene)-1H-indol-2-one?
The canonical SMILES for (3Z)-5-[5-[(2S)-2-amino-3-(1H-indol-3-yl)propoxy]-3-pyridinyl]-3-(pyridin-2-ylmethylidene)-1H-indol-2-one is N[C@H](COc1cncc(-c2ccc3c(c2)/C(=C/c2ccccn2)C(=O)N3)c1)Cc1c[nH]c2ccccc12.
What is the InChIKey of (3Z)-5-[5-[(2S)-2-amino-3-(1H-indol-3-yl)propoxy]-3-pyridinyl]-3-(pyridin-2-ylmethylidene)-1H-indol-2-one?
The InChIKey is IJHFVJPXTJREJF-BAAUMNHKSA-N. The full InChI is InChI=1S/C30H25N5O2/c31-22(11-21-16-34-28-7-2-1-6-25(21)28)18-37-24-12-20(15-32-17-24)19-8-9-29-26(13-19)27(30(36)35-29)14-23-5-3-4-10-33-23/h1-10,12-17,22,34H,11,18,31H2,(H,35,36)/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-(pyridin-2-ylmethylidene)-1H-indol-2-one?
(3Z)-5-[5-[(2S)-2-amino-3-(1H-indol-3-yl)propoxy]-3-pyridinyl]-3-(pyridin-2-ylmethylidene)-1H-indol-2-one has a molecular weight of 487.56 g/mol, XLogP of 5.07, 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-(pyridin-2-ylmethylidene)-1H-indol-2-one is sourced from PubChem (CID 23647560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).