6-[5-[(2S)-2-amino-3-(1H-indol-3-yl)propoxy]-3-pyridinyl]isoquinoline-3-carbonitrile

C26H21N5O — CID 23647582

IUPAC6-[5-[(2S)-2-amino-3-(1H-indol-3-yl)propoxy]-3-pyridinyl]isoquinoline-3-carbonitrile
SMILESN#Cc1cc2cc(-c3cncc(OC[C@@H](N)Cc4c[nH]c5ccccc45)c3)ccc2cn1
InChIInChI=1S/C26H21N5O/c27-11-23-9-19-7-17(5-6-18(19)13-30-23)20-10-24(15-29-12-20)32-16-22(28)8-21-14-31-26-4-2-1-3-25(21)26/h1-7,9-10,12-15,22,31H,8,16,28H2/t22-/m0/s1
InChIKeySJEBTTUNLKKAEO-QFIPXVFZSA-N
MW419.49 g/mol
LogP4.60
Rot. Bonds6

About 6-[5-[(2S)-2-amino-3-(1H-indol-3-yl)propoxy]-3-pyridinyl]isoquinoline-3-carbonitrile

6-[5-[(2S)-2-amino-3-(1H-indol-3-yl)propoxy]-3-pyridinyl]isoquinoline-3-carbonitrile (PubChem CID 23647582) has the molecular formula C26H21N5O and a molecular weight of 419.49 g/mol. Its IUPAC name is 6-[5-[(2S)-2-amino-3-(1H-indol-3-yl)propoxy]-3-pyridinyl]isoquinoline-3-carbonitrile.

Molecular Properties

Compound Name6-[5-[(2S)-2-amino-3-(1H-indol-3-yl)propoxy]-3-pyridinyl]isoquinoline-3-carbonitrile
PubChem CID23647582
Molecular FormulaC26H21N5O
Molecular Weight419.49 g/mol
Exact Mass419.17
IUPAC Name6-[5-[(2S)-2-amino-3-(1H-indol-3-yl)propoxy]-3-pyridinyl]isoquinoline-3-carbonitrile
SMILESN#Cc1cc2cc(-c3cncc(OC[C@@H](N)Cc4c[nH]c5ccccc45)c3)ccc2cn1
InChIInChI=1S/C26H21N5O/c27-11-23-9-19-7-17(5-6-18(19)13-30-23)20-10-24(15-29-12-20)32-16-22(28)8-21-14-31-26-4-2-1-3-25(21)26/h1-7,9-10,12-15,22,31H,8,16,28H2/t22-/m0/s1
InChIKeySJEBTTUNLKKAEO-QFIPXVFZSA-N
XLogP4.60
TPSA100.61 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.49
LogP ≤ 54.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

9-Methoxy-5,11-Dimethyl-6H-Pyrido(4,3-B)Carbazole
CID 72512
6-{5-[(2S)-2-amino-3-(1H-indol-3-yl)propoxy]-2-ethynylpyridin-3-yl}isoquinoline
CID 23647573
(1S)-2-(1H-Indol-3-YL)-1-[({5-[(E)-2-pyridin-4-ylvinyl]pyridin-3-YL}oxy)methyl]ethylamine
CID 6914613
(1S)-1-(1H-Indol-3-ylmethyl)-2-(2-pyridin-4-YL-[1,7]naphtyridin-5-yloxy)-ehylamine
CID 6914614
(2S)-1-(1H-indol-3-yl)-3-(5-isoquinolin-6-ylpyridin-3-yl)oxy-propan-2-amine
CID 6914611
N-(4-{5-[(2S)-2-amino-3-(1H-indol-3-yl)propoxy]pyridin-3-yl}phenyl)acetamide
CID 10126724
6-{5-[(2S)-2-amino-3-(1H-indol-3-yl)propoxy]-6-chloropyridin-3-yl}isoquinoline
CID 10127189
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
N-[(2S)-2-amino-3-(1H-indol-3-yl)propyl]-5-(isoquinolin-5-yloxy)pyridin-3-amine
CID 10173112
6-{5-[(2R)-2-amino-3-(1H-indol-3-yl)propoxy]pyridin-3-yl}isoquinoline
CID 10194205
3-[(2S)-2-amino-3-({6-chloro-5-[(E)-2-(pyridin-4-yl)ethenyl]pyridin-3-yl}oxy)propyl]-1H-indole
CID 10194362

Frequently Asked Questions

What is the IUPAC name of 6-[5-[(2S)-2-amino-3-(1H-indol-3-yl)propoxy]-3-pyridinyl]isoquinoline-3-carbonitrile?
The IUPAC name of 6-[5-[(2S)-2-amino-3-(1H-indol-3-yl)propoxy]-3-pyridinyl]isoquinoline-3-carbonitrile (CID 23647582) is 6-[5-[(2S)-2-amino-3-(1H-indol-3-yl)propoxy]-3-pyridinyl]isoquinoline-3-carbonitrile.
What is the SMILES notation for 6-[5-[(2S)-2-amino-3-(1H-indol-3-yl)propoxy]-3-pyridinyl]isoquinoline-3-carbonitrile?
The canonical SMILES for 6-[5-[(2S)-2-amino-3-(1H-indol-3-yl)propoxy]-3-pyridinyl]isoquinoline-3-carbonitrile is N#Cc1cc2cc(-c3cncc(OC[C@@H](N)Cc4c[nH]c5ccccc45)c3)ccc2cn1.
What is the InChIKey of 6-[5-[(2S)-2-amino-3-(1H-indol-3-yl)propoxy]-3-pyridinyl]isoquinoline-3-carbonitrile?
The InChIKey is SJEBTTUNLKKAEO-QFIPXVFZSA-N. The full InChI is InChI=1S/C26H21N5O/c27-11-23-9-19-7-17(5-6-18(19)13-30-23)20-10-24(15-29-12-20)32-16-22(28)8-21-14-31-26-4-2-1-3-25(21)26/h1-7,9-10,12-15,22,31H,8,16,28H2/t22-/m0/s1.
What are the key properties of 6-[5-[(2S)-2-amino-3-(1H-indol-3-yl)propoxy]-3-pyridinyl]isoquinoline-3-carbonitrile?
6-[5-[(2S)-2-amino-3-(1H-indol-3-yl)propoxy]-3-pyridinyl]isoquinoline-3-carbonitrile has a molecular weight of 419.49 g/mol, XLogP of 4.60, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[5-[(2S)-2-amino-3-(1H-indol-3-yl)propoxy]-3-pyridinyl]isoquinoline-3-carbonitrile is sourced from PubChem (CID 23647582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).