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

C30H25N5O2 — CID 23647559

IUPAC(3Z)-5-[5-[(2S)-2-amino-3-(1H-indol-3-yl)propoxy]-3-pyridinyl]-3-(pyridin-3-ylmethylidene)-1H-indol-2-one
SMILESN[C@H](COc1cncc(-c2ccc3c(c2)/C(=C/c2cccnc2)C(=O)N3)c1)Cc1c[nH]c2ccccc12
InChIInChI=1S/C30H25N5O2/c31-23(11-22-16-34-28-6-2-1-5-25(22)28)18-37-24-12-21(15-33-17-24)20-7-8-29-26(13-20)27(30(36)35-29)10-19-4-3-9-32-14-19/h1-10,12-17,23,34H,11,18,31H2,(H,35,36)/b27-10-/t23-/m0/s1
InChIKeyWVKZMHAVASDIDX-ZMYCCARPSA-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-3-ylmethylidene)-1H-indol-2-one

(3Z)-5-[5-[(2S)-2-amino-3-(1H-indol-3-yl)propoxy]-3-pyridinyl]-3-(pyridin-3-ylmethylidene)-1H-indol-2-one (PubChem CID 23647559) 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-3-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-3-ylmethylidene)-1H-indol-2-one
PubChem CID23647559
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-3-ylmethylidene)-1H-indol-2-one
SMILESN[C@H](COc1cncc(-c2ccc3c(c2)/C(=C/c2cccnc2)C(=O)N3)c1)Cc1c[nH]c2ccccc12
InChIInChI=1S/C30H25N5O2/c31-23(11-22-16-34-28-6-2-1-5-25(22)28)18-37-24-12-21(15-33-17-24)20-7-8-29-26(13-20)27(30(36)35-29)10-19-4-3-9-32-14-19/h1-10,12-17,23,34H,11,18,31H2,(H,35,36)/b27-10-/t23-/m0/s1
InChIKeyWVKZMHAVASDIDX-ZMYCCARPSA-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'}

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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-(pyridin-3-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-3-ylmethylidene)-1H-indol-2-one (CID 23647559) is (3Z)-5-[5-[(2S)-2-amino-3-(1H-indol-3-yl)propoxy]-3-pyridinyl]-3-(pyridin-3-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-3-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-3-ylmethylidene)-1H-indol-2-one is N[C@H](COc1cncc(-c2ccc3c(c2)/C(=C/c2cccnc2)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-3-ylmethylidene)-1H-indol-2-one?
The InChIKey is WVKZMHAVASDIDX-ZMYCCARPSA-N. The full InChI is InChI=1S/C30H25N5O2/c31-23(11-22-16-34-28-6-2-1-5-25(22)28)18-37-24-12-21(15-33-17-24)20-7-8-29-26(13-20)27(30(36)35-29)10-19-4-3-9-32-14-19/h1-10,12-17,23,34H,11,18,31H2,(H,35,36)/b27-10-/t23-/m0/s1.
What are the key properties of (3Z)-5-[5-[(2S)-2-amino-3-(1H-indol-3-yl)propoxy]-3-pyridinyl]-3-(pyridin-3-ylmethylidene)-1H-indol-2-one?
(3Z)-5-[5-[(2S)-2-amino-3-(1H-indol-3-yl)propoxy]-3-pyridinyl]-3-(pyridin-3-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-3-ylmethylidene)-1H-indol-2-one is sourced from PubChem (CID 23647559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).