3-[2-(1H-indol-5-yl)ethynyl]-5-[(2S)-1-methoxypropan-2-yl]oxy-N-(1-methylpyrazol-3-yl)benzamide

C25H24N4O3 — CID 122177980

IUPAC3-[2-(1H-indol-5-yl)ethynyl]-5-[(2S)-1-methoxypropan-2-yl]oxy-N-(1-methylpyrazol-3-yl)benzamide
SMILESCOC[C@H](C)Oc1cc(C#Cc2ccc3[nH]ccc3c2)cc(C(=O)Nc2ccn(C)n2)c1
InChIInChI=1S/C25H24N4O3/c1-17(16-31-3)32-22-14-19(5-4-18-6-7-23-20(12-18)8-10-26-23)13-21(15-22)25(30)27-24-9-11-29(2)28-24/h6-15,17,26H,16H2,1-3H3,(H,27,28,30)/t17-/m0/s1
InChIKeyRSIPNPVRFMMPEO-KRWDZBQOSA-N
MW428.49 g/mol
LogP3.97
Rot. Bonds6

About 3-[2-(1H-indol-5-yl)ethynyl]-5-[(2S)-1-methoxypropan-2-yl]oxy-N-(1-methylpyrazol-3-yl)benzamide

3-[2-(1H-indol-5-yl)ethynyl]-5-[(2S)-1-methoxypropan-2-yl]oxy-N-(1-methylpyrazol-3-yl)benzamide (PubChem CID 122177980) has the molecular formula C25H24N4O3 and a molecular weight of 428.49 g/mol. Its IUPAC name is 3-[2-(1H-indol-5-yl)ethynyl]-5-[(2S)-1-methoxypropan-2-yl]oxy-N-(1-methylpyrazol-3-yl)benzamide.

Molecular Properties

Compound Name3-[2-(1H-indol-5-yl)ethynyl]-5-[(2S)-1-methoxypropan-2-yl]oxy-N-(1-methylpyrazol-3-yl)benzamide
PubChem CID122177980
Molecular FormulaC25H24N4O3
Molecular Weight428.49 g/mol
Exact Mass428.18
IUPAC Name3-[2-(1H-indol-5-yl)ethynyl]-5-[(2S)-1-methoxypropan-2-yl]oxy-N-(1-methylpyrazol-3-yl)benzamide
SMILESCOC[C@H](C)Oc1cc(C#Cc2ccc3[nH]ccc3c2)cc(C(=O)Nc2ccn(C)n2)c1
InChIInChI=1S/C25H24N4O3/c1-17(16-31-3)32-22-14-19(5-4-18-6-7-23-20(12-18)8-10-26-23)13-21(15-22)25(30)27-24-9-11-29(2)28-24/h6-15,17,26H,16H2,1-3H3,(H,27,28,30)/t17-/m0/s1
InChIKeyRSIPNPVRFMMPEO-KRWDZBQOSA-N
XLogP3.97
TPSA81.17 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.49
LogP ≤ 53.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[2-(1H-indol-5-yl)ethynyl]-5-[(2S)-1-methoxypropan-2-yl]oxy-N-(1-methylpyrazol-3-yl)benzamide?
The IUPAC name of 3-[2-(1H-indol-5-yl)ethynyl]-5-[(2S)-1-methoxypropan-2-yl]oxy-N-(1-methylpyrazol-3-yl)benzamide (CID 122177980) is 3-[2-(1H-indol-5-yl)ethynyl]-5-[(2S)-1-methoxypropan-2-yl]oxy-N-(1-methylpyrazol-3-yl)benzamide.
What is the SMILES notation for 3-[2-(1H-indol-5-yl)ethynyl]-5-[(2S)-1-methoxypropan-2-yl]oxy-N-(1-methylpyrazol-3-yl)benzamide?
The canonical SMILES for 3-[2-(1H-indol-5-yl)ethynyl]-5-[(2S)-1-methoxypropan-2-yl]oxy-N-(1-methylpyrazol-3-yl)benzamide is COC[C@H](C)Oc1cc(C#Cc2ccc3[nH]ccc3c2)cc(C(=O)Nc2ccn(C)n2)c1.
What is the InChIKey of 3-[2-(1H-indol-5-yl)ethynyl]-5-[(2S)-1-methoxypropan-2-yl]oxy-N-(1-methylpyrazol-3-yl)benzamide?
The InChIKey is RSIPNPVRFMMPEO-KRWDZBQOSA-N. The full InChI is InChI=1S/C25H24N4O3/c1-17(16-31-3)32-22-14-19(5-4-18-6-7-23-20(12-18)8-10-26-23)13-21(15-22)25(30)27-24-9-11-29(2)28-24/h6-15,17,26H,16H2,1-3H3,(H,27,28,30)/t17-/m0/s1.
What are the key properties of 3-[2-(1H-indol-5-yl)ethynyl]-5-[(2S)-1-methoxypropan-2-yl]oxy-N-(1-methylpyrazol-3-yl)benzamide?
3-[2-(1H-indol-5-yl)ethynyl]-5-[(2S)-1-methoxypropan-2-yl]oxy-N-(1-methylpyrazol-3-yl)benzamide has a molecular weight of 428.49 g/mol, XLogP of 3.97, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(1H-indol-5-yl)ethynyl]-5-[(2S)-1-methoxypropan-2-yl]oxy-N-(1-methylpyrazol-3-yl)benzamide is sourced from PubChem (CID 122177980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).