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

C31H26N4O2 — CID 23647557

IUPAC(3Z)-5-[5-[(2S)-2-amino-3-(1H-indol-3-yl)propoxy]-3-pyridinyl]-3-benzylidene-1H-indol-2-one
SMILESN[C@H](COc1cncc(-c2ccc3c(c2)/C(=C/c2ccccc2)C(=O)N3)c1)Cc1c[nH]c2ccccc12
InChIInChI=1S/C31H26N4O2/c32-24(13-23-17-34-29-9-5-4-8-26(23)29)19-37-25-14-22(16-33-18-25)21-10-11-30-27(15-21)28(31(36)35-30)12-20-6-2-1-3-7-20/h1-12,14-18,24,34H,13,19,32H2,(H,35,36)/b28-12-/t24-/m0/s1
InChIKeyRPAJMAUKXLNMAH-KMAYDHNJSA-N
MW486.58 g/mol
LogP5.67
Rot. Bonds7

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

(3Z)-5-[5-[(2S)-2-amino-3-(1H-indol-3-yl)propoxy]-3-pyridinyl]-3-benzylidene-1H-indol-2-one (PubChem CID 23647557) has the molecular formula C31H26N4O2 and a molecular weight of 486.58 g/mol. Its IUPAC name is (3Z)-5-[5-[(2S)-2-amino-3-(1H-indol-3-yl)propoxy]-3-pyridinyl]-3-benzylidene-1H-indol-2-one.

Molecular Properties

Compound Name(3Z)-5-[5-[(2S)-2-amino-3-(1H-indol-3-yl)propoxy]-3-pyridinyl]-3-benzylidene-1H-indol-2-one
PubChem CID23647557
Molecular FormulaC31H26N4O2
Molecular Weight486.58 g/mol
Exact Mass486.21
IUPAC Name(3Z)-5-[5-[(2S)-2-amino-3-(1H-indol-3-yl)propoxy]-3-pyridinyl]-3-benzylidene-1H-indol-2-one
SMILESN[C@H](COc1cncc(-c2ccc3c(c2)/C(=C/c2ccccc2)C(=O)N3)c1)Cc1c[nH]c2ccccc12
InChIInChI=1S/C31H26N4O2/c32-24(13-23-17-34-29-9-5-4-8-26(23)29)19-37-25-14-22(16-33-18-25)21-10-11-30-27(15-21)28(31(36)35-30)12-20-6-2-1-3-7-20/h1-12,14-18,24,34H,13,19,32H2,(H,35,36)/b28-12-/t24-/m0/s1
InChIKeyRPAJMAUKXLNMAH-KMAYDHNJSA-N
XLogP5.67
TPSA93.03 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500486.58
LogP ≤ 55.67
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

A-443654
CID 10172943
Del-22379
CID 11224574
(3Z)-5-(5-{[(2S)-2-amino-3-phenylpropyl]oxy}pyridin-3-yl)-3-(1H-pyrrol-2-ylmethylidene)-1,3-dihydro-2H-indol-2-one
CID 16731836
(2s)-1-{[6-Furan-3-Yl-5-(3-Methyl-2h-Indazol-5-Yl)pyridin-3-Yl]oxy}-3-(1h-Indol-3-Yl)propan-2-Amine
CID 46225540
(1S)-2-(1H-Indol-3-YL)-1-[({5-[(E)-2-pyridin-4-ylvinyl]pyridin-3-YL}oxy)methyl]ethylamine
CID 6914613
(2S)-1-(1H-indol-3-yl)-3-(5-isoquinolin-6-ylpyridin-3-yl)oxy-propan-2-amine
CID 6914611
5-{5-[(2S)-2-amino-3-(1H-indol-3-yl)propoxy]pyridin-3-yl}-1H-indazole
CID 10126464
N-(4-{5-[(2S)-2-amino-3-(1H-indol-3-yl)propoxy]pyridin-3-yl}phenyl)acetamide
CID 10126724
3-[(2R)-2-amino-3-({5-[(E)-2-(pyridin-4-yl)ethenyl]pyridin-3-yl}oxy)propyl]-1H-indole
CID 10150362
3-[(2S)-2-amino-3-(1H-indol-3-yl)propoxy]-6-(pyridin-4-yl)quinoline
CID 10150682
6-{5-[(2R)-2-amino-3-(1H-indol-3-yl)propoxy]pyridin-3-yl}isoquinoline
CID 10194205
3-[(2S)-2-amino-3-({5-[2-(pyridin-4-yl)ethynyl]pyridin-3-yl}oxy)propyl]-1H-indole
CID 10237197

Frequently Asked Questions

What is the IUPAC name of (3Z)-5-[5-[(2S)-2-amino-3-(1H-indol-3-yl)propoxy]-3-pyridinyl]-3-benzylidene-1H-indol-2-one?
The IUPAC name of (3Z)-5-[5-[(2S)-2-amino-3-(1H-indol-3-yl)propoxy]-3-pyridinyl]-3-benzylidene-1H-indol-2-one (CID 23647557) is (3Z)-5-[5-[(2S)-2-amino-3-(1H-indol-3-yl)propoxy]-3-pyridinyl]-3-benzylidene-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-benzylidene-1H-indol-2-one?
The canonical SMILES for (3Z)-5-[5-[(2S)-2-amino-3-(1H-indol-3-yl)propoxy]-3-pyridinyl]-3-benzylidene-1H-indol-2-one is N[C@H](COc1cncc(-c2ccc3c(c2)/C(=C/c2ccccc2)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-benzylidene-1H-indol-2-one?
The InChIKey is RPAJMAUKXLNMAH-KMAYDHNJSA-N. The full InChI is InChI=1S/C31H26N4O2/c32-24(13-23-17-34-29-9-5-4-8-26(23)29)19-37-25-14-22(16-33-18-25)21-10-11-30-27(15-21)28(31(36)35-30)12-20-6-2-1-3-7-20/h1-12,14-18,24,34H,13,19,32H2,(H,35,36)/b28-12-/t24-/m0/s1.
What are the key properties of (3Z)-5-[5-[(2S)-2-amino-3-(1H-indol-3-yl)propoxy]-3-pyridinyl]-3-benzylidene-1H-indol-2-one?
(3Z)-5-[5-[(2S)-2-amino-3-(1H-indol-3-yl)propoxy]-3-pyridinyl]-3-benzylidene-1H-indol-2-one has a molecular weight of 486.58 g/mol, XLogP of 5.67, 7 rotatable bonds, 3 hydrogen bond donors, and 4 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-benzylidene-1H-indol-2-one is sourced from PubChem (CID 23647557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).