(E)-3-[3-[(2S)-2-amino-3-(1H-indol-3-yl)propoxy]-5-isoquinolin-6-yl-4-pyridinyl]prop-2-enenitrile

C28H23N5O — CID 23647576

IUPAC(E)-3-[3-[(2S)-2-amino-3-(1H-indol-3-yl)propoxy]-5-isoquinolin-6-yl-4-pyridinyl]prop-2-enenitrile
SMILESN#C/C=C/c1c(OC[C@@H](N)Cc2c[nH]c3ccccc23)cncc1-c1ccc2cnccc2c1
InChIInChI=1S/C28H23N5O/c29-10-3-5-25-26(20-7-8-21-14-31-11-9-19(21)12-20)16-32-17-28(25)34-18-23(30)13-22-15-33-27-6-2-1-4-24(22)27/h1-9,11-12,14-17,23,33H,13,18,30H2/b5-3+/t23-/m0/s1
InChIKeyBSKCLWQBYNIJTD-OJZQOFKYSA-N
MW445.53 g/mol
LogP5.26
Rot. Bonds7

About (E)-3-[3-[(2S)-2-amino-3-(1H-indol-3-yl)propoxy]-5-isoquinolin-6-yl-4-pyridinyl]prop-2-enenitrile

(E)-3-[3-[(2S)-2-amino-3-(1H-indol-3-yl)propoxy]-5-isoquinolin-6-yl-4-pyridinyl]prop-2-enenitrile (PubChem CID 23647576) has the molecular formula C28H23N5O and a molecular weight of 445.53 g/mol. Its IUPAC name is (E)-3-[3-[(2S)-2-amino-3-(1H-indol-3-yl)propoxy]-5-isoquinolin-6-yl-4-pyridinyl]prop-2-enenitrile.

Molecular Properties

Compound Name(E)-3-[3-[(2S)-2-amino-3-(1H-indol-3-yl)propoxy]-5-isoquinolin-6-yl-4-pyridinyl]prop-2-enenitrile
PubChem CID23647576
Molecular FormulaC28H23N5O
Molecular Weight445.53 g/mol
Exact Mass445.19
IUPAC Name(E)-3-[3-[(2S)-2-amino-3-(1H-indol-3-yl)propoxy]-5-isoquinolin-6-yl-4-pyridinyl]prop-2-enenitrile
SMILESN#C/C=C/c1c(OC[C@@H](N)Cc2c[nH]c3ccccc23)cncc1-c1ccc2cnccc2c1
InChIInChI=1S/C28H23N5O/c29-10-3-5-25-26(20-7-8-21-14-31-11-9-19(21)12-20)16-32-17-28(25)34-18-23(30)13-22-15-33-27-6-2-1-4-24(22)27/h1-9,11-12,14-17,23,33H,13,18,30H2/b5-3+/t23-/m0/s1
InChIKeyBSKCLWQBYNIJTD-OJZQOFKYSA-N
XLogP5.26
TPSA100.61 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500445.53
LogP ≤ 55.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-3-[3-[(2S)-2-amino-3-(1H-indol-3-yl)propoxy]-5-isoquinolin-6-yl-4-pyridinyl]prop-2-enenitrile?
The IUPAC name of (E)-3-[3-[(2S)-2-amino-3-(1H-indol-3-yl)propoxy]-5-isoquinolin-6-yl-4-pyridinyl]prop-2-enenitrile (CID 23647576) is (E)-3-[3-[(2S)-2-amino-3-(1H-indol-3-yl)propoxy]-5-isoquinolin-6-yl-4-pyridinyl]prop-2-enenitrile.
What is the SMILES notation for (E)-3-[3-[(2S)-2-amino-3-(1H-indol-3-yl)propoxy]-5-isoquinolin-6-yl-4-pyridinyl]prop-2-enenitrile?
The canonical SMILES for (E)-3-[3-[(2S)-2-amino-3-(1H-indol-3-yl)propoxy]-5-isoquinolin-6-yl-4-pyridinyl]prop-2-enenitrile is N#C/C=C/c1c(OC[C@@H](N)Cc2c[nH]c3ccccc23)cncc1-c1ccc2cnccc2c1.
What is the InChIKey of (E)-3-[3-[(2S)-2-amino-3-(1H-indol-3-yl)propoxy]-5-isoquinolin-6-yl-4-pyridinyl]prop-2-enenitrile?
The InChIKey is BSKCLWQBYNIJTD-OJZQOFKYSA-N. The full InChI is InChI=1S/C28H23N5O/c29-10-3-5-25-26(20-7-8-21-14-31-11-9-19(21)12-20)16-32-17-28(25)34-18-23(30)13-22-15-33-27-6-2-1-4-24(22)27/h1-9,11-12,14-17,23,33H,13,18,30H2/b5-3+/t23-/m0/s1.
What are the key properties of (E)-3-[3-[(2S)-2-amino-3-(1H-indol-3-yl)propoxy]-5-isoquinolin-6-yl-4-pyridinyl]prop-2-enenitrile?
(E)-3-[3-[(2S)-2-amino-3-(1H-indol-3-yl)propoxy]-5-isoquinolin-6-yl-4-pyridinyl]prop-2-enenitrile has a molecular weight of 445.53 g/mol, XLogP of 5.26, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[3-[(2S)-2-amino-3-(1H-indol-3-yl)propoxy]-5-isoquinolin-6-yl-4-pyridinyl]prop-2-enenitrile is sourced from PubChem (CID 23647576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).