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

C33H27N5O2 — CID 23647564

IUPAC(3Z)-5-[5-[(2S)-2-amino-3-(1H-indol-3-yl)propoxy]-3-pyridinyl]-3-(1H-indol-3-ylmethylidene)-1H-indol-2-one
SMILESN[C@H](COc1cncc(-c2ccc3c(c2)/C(=C/c2c[nH]c4ccccc24)C(=O)N3)c1)Cc1c[nH]c2ccccc12
InChIInChI=1S/C33H27N5O2/c34-24(11-22-16-36-30-7-3-1-5-26(22)30)19-40-25-12-21(15-35-18-25)20-9-10-32-28(13-20)29(33(39)38-32)14-23-17-37-31-8-4-2-6-27(23)31/h1-10,12-18,24,36-37H,11,19,34H2,(H,38,39)/b29-14-/t24-/m0/s1
InChIKeyITLHTDXGCXGVKW-MZSCTZEFSA-N
MW525.61 g/mol
LogP6.15
Rot. Bonds7

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

(3Z)-5-[5-[(2S)-2-amino-3-(1H-indol-3-yl)propoxy]-3-pyridinyl]-3-(1H-indol-3-ylmethylidene)-1H-indol-2-one (PubChem CID 23647564) has the molecular formula C33H27N5O2 and a molecular weight of 525.61 g/mol. Its IUPAC name is (3Z)-5-[5-[(2S)-2-amino-3-(1H-indol-3-yl)propoxy]-3-pyridinyl]-3-(1H-indol-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-(1H-indol-3-ylmethylidene)-1H-indol-2-one
PubChem CID23647564
Molecular FormulaC33H27N5O2
Molecular Weight525.61 g/mol
Exact Mass525.22
IUPAC Name(3Z)-5-[5-[(2S)-2-amino-3-(1H-indol-3-yl)propoxy]-3-pyridinyl]-3-(1H-indol-3-ylmethylidene)-1H-indol-2-one
SMILESN[C@H](COc1cncc(-c2ccc3c(c2)/C(=C/c2c[nH]c4ccccc24)C(=O)N3)c1)Cc1c[nH]c2ccccc12
InChIInChI=1S/C33H27N5O2/c34-24(11-22-16-36-30-7-3-1-5-26(22)30)19-40-25-12-21(15-35-18-25)20-9-10-32-28(13-20)29(33(39)38-32)14-23-17-37-31-8-4-2-6-27(23)31/h1-10,12-18,24,36-37H,11,19,34H2,(H,38,39)/b29-14-/t24-/m0/s1
InChIKeyITLHTDXGCXGVKW-MZSCTZEFSA-N
XLogP6.15
TPSA108.82 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500525.61
LogP ≤ 56.15
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_five_het_L(4)', 'substructure': 'N/A'}, {'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-(1H-indol-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-(1H-indol-3-ylmethylidene)-1H-indol-2-one (CID 23647564) is (3Z)-5-[5-[(2S)-2-amino-3-(1H-indol-3-yl)propoxy]-3-pyridinyl]-3-(1H-indol-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-(1H-indol-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-(1H-indol-3-ylmethylidene)-1H-indol-2-one is N[C@H](COc1cncc(-c2ccc3c(c2)/C(=C/c2c[nH]c4ccccc24)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-(1H-indol-3-ylmethylidene)-1H-indol-2-one?
The InChIKey is ITLHTDXGCXGVKW-MZSCTZEFSA-N. The full InChI is InChI=1S/C33H27N5O2/c34-24(11-22-16-36-30-7-3-1-5-26(22)30)19-40-25-12-21(15-35-18-25)20-9-10-32-28(13-20)29(33(39)38-32)14-23-17-37-31-8-4-2-6-27(23)31/h1-10,12-18,24,36-37H,11,19,34H2,(H,38,39)/b29-14-/t24-/m0/s1.
What are the key properties of (3Z)-5-[5-[(2S)-2-amino-3-(1H-indol-3-yl)propoxy]-3-pyridinyl]-3-(1H-indol-3-ylmethylidene)-1H-indol-2-one?
(3Z)-5-[5-[(2S)-2-amino-3-(1H-indol-3-yl)propoxy]-3-pyridinyl]-3-(1H-indol-3-ylmethylidene)-1H-indol-2-one has a molecular weight of 525.61 g/mol, XLogP of 6.15, 7 rotatable bonds, 4 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-(1H-indol-3-ylmethylidene)-1H-indol-2-one is sourced from PubChem (CID 23647564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).