(2S)-2-[3-(cyanomethyl)-4-methoxy-1H-indol-7-yl]-2-(4-methoxy-1H-indol-3-yl)acetonitrile

C22H18N4O2 — CID 70690688

IUPAC(2S)-2-[3-(cyanomethyl)-4-methoxy-1H-indol-7-yl]-2-(4-methoxy-1H-indol-3-yl)acetonitrile
SMILESCOc1cccc2[nH]cc([C@H](C#N)c3ccc(OC)c4c(CC#N)c[nH]c34)c12
InChIInChI=1S/C22H18N4O2/c1-27-18-5-3-4-17-21(18)16(12-25-17)15(10-24)14-6-7-19(28-2)20-13(8-9-23)11-26-22(14)20/h3-7,11-12,15,25-26H,8H2,1-2H3/t15-/m1/s1
InChIKeyPDIDHZDRZQKFOX-OAHLLOKOSA-N
MW370.41 g/mol
LogP4.39
Rot. Bonds5

About (2S)-2-[3-(cyanomethyl)-4-methoxy-1H-indol-7-yl]-2-(4-methoxy-1H-indol-3-yl)acetonitrile

(2S)-2-[3-(cyanomethyl)-4-methoxy-1H-indol-7-yl]-2-(4-methoxy-1H-indol-3-yl)acetonitrile (PubChem CID 70690688) has the molecular formula C22H18N4O2 and a molecular weight of 370.41 g/mol. Its IUPAC name is (2S)-2-[3-(cyanomethyl)-4-methoxy-1H-indol-7-yl]-2-(4-methoxy-1H-indol-3-yl)acetonitrile.

Molecular Properties

Compound Name(2S)-2-[3-(cyanomethyl)-4-methoxy-1H-indol-7-yl]-2-(4-methoxy-1H-indol-3-yl)acetonitrile
PubChem CID70690688
Molecular FormulaC22H18N4O2
Molecular Weight370.41 g/mol
Exact Mass370.14
IUPAC Name(2S)-2-[3-(cyanomethyl)-4-methoxy-1H-indol-7-yl]-2-(4-methoxy-1H-indol-3-yl)acetonitrile
SMILESCOc1cccc2[nH]cc([C@H](C#N)c3ccc(OC)c4c(CC#N)c[nH]c34)c12
InChIInChI=1S/C22H18N4O2/c1-27-18-5-3-4-17-21(18)16(12-25-17)15(10-24)14-6-7-19(28-2)20-13(8-9-23)11-26-22(14)20/h3-7,11-12,15,25-26H,8H2,1-2H3/t15-/m1/s1
InChIKeyPDIDHZDRZQKFOX-OAHLLOKOSA-N
XLogP4.39
TPSA97.62 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.41
LogP ≤ 54.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[3-(cyanomethyl)-4-methoxy-1H-indol-7-yl]-2-(4-methoxy-1H-indol-3-yl)acetonitrile?
The IUPAC name of (2S)-2-[3-(cyanomethyl)-4-methoxy-1H-indol-7-yl]-2-(4-methoxy-1H-indol-3-yl)acetonitrile (CID 70690688) is (2S)-2-[3-(cyanomethyl)-4-methoxy-1H-indol-7-yl]-2-(4-methoxy-1H-indol-3-yl)acetonitrile.
What is the SMILES notation for (2S)-2-[3-(cyanomethyl)-4-methoxy-1H-indol-7-yl]-2-(4-methoxy-1H-indol-3-yl)acetonitrile?
The canonical SMILES for (2S)-2-[3-(cyanomethyl)-4-methoxy-1H-indol-7-yl]-2-(4-methoxy-1H-indol-3-yl)acetonitrile is COc1cccc2[nH]cc([C@H](C#N)c3ccc(OC)c4c(CC#N)c[nH]c34)c12.
What is the InChIKey of (2S)-2-[3-(cyanomethyl)-4-methoxy-1H-indol-7-yl]-2-(4-methoxy-1H-indol-3-yl)acetonitrile?
The InChIKey is PDIDHZDRZQKFOX-OAHLLOKOSA-N. The full InChI is InChI=1S/C22H18N4O2/c1-27-18-5-3-4-17-21(18)16(12-25-17)15(10-24)14-6-7-19(28-2)20-13(8-9-23)11-26-22(14)20/h3-7,11-12,15,25-26H,8H2,1-2H3/t15-/m1/s1.
What are the key properties of (2S)-2-[3-(cyanomethyl)-4-methoxy-1H-indol-7-yl]-2-(4-methoxy-1H-indol-3-yl)acetonitrile?
(2S)-2-[3-(cyanomethyl)-4-methoxy-1H-indol-7-yl]-2-(4-methoxy-1H-indol-3-yl)acetonitrile has a molecular weight of 370.41 g/mol, XLogP of 4.39, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[3-(cyanomethyl)-4-methoxy-1H-indol-7-yl]-2-(4-methoxy-1H-indol-3-yl)acetonitrile is sourced from PubChem (CID 70690688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).