3-[4-[5-amino-4-[4-(morpholine-4-carbonyl)-1H-indole-2-carbonyl]pyrazol-1-yl]-3-methylphenoxy]benzonitrile

C31H26N6O4 — CID 118141511

IUPAC3-[4-[5-amino-4-[4-(morpholine-4-carbonyl)-1H-indole-2-carbonyl]pyrazol-1-yl]-3-methylphenoxy]benzonitrile
SMILESCc1cc(Oc2cccc(C#N)c2)ccc1-n1ncc(C(=O)c2cc3c(C(=O)N4CCOCC4)cccc3[nH]2)c1N
InChIInChI=1S/C31H26N6O4/c1-19-14-22(41-21-5-2-4-20(15-21)17-32)8-9-28(19)37-30(33)25(18-34-37)29(38)27-16-24-23(6-3-7-26(24)35-27)31(39)36-10-12-40-13-11-36/h2-9,14-16,18,35H,10-13,33H2,1H3
InChIKeyFZJGOTBZVRGSID-UHFFFAOYSA-N
MW546.59 g/mol
LogP4.61
Rot. Bonds6

About 3-[4-[5-amino-4-[4-(morpholine-4-carbonyl)-1H-indole-2-carbonyl]pyrazol-1-yl]-3-methylphenoxy]benzonitrile

3-[4-[5-amino-4-[4-(morpholine-4-carbonyl)-1H-indole-2-carbonyl]pyrazol-1-yl]-3-methylphenoxy]benzonitrile (PubChem CID 118141511) has the molecular formula C31H26N6O4 and a molecular weight of 546.59 g/mol. Its IUPAC name is 3-[4-[5-amino-4-[4-(morpholine-4-carbonyl)-1H-indole-2-carbonyl]pyrazol-1-yl]-3-methylphenoxy]benzonitrile.

Molecular Properties

Compound Name3-[4-[5-amino-4-[4-(morpholine-4-carbonyl)-1H-indole-2-carbonyl]pyrazol-1-yl]-3-methylphenoxy]benzonitrile
PubChem CID118141511
Molecular FormulaC31H26N6O4
Molecular Weight546.59 g/mol
Exact Mass546.20
IUPAC Name3-[4-[5-amino-4-[4-(morpholine-4-carbonyl)-1H-indole-2-carbonyl]pyrazol-1-yl]-3-methylphenoxy]benzonitrile
SMILESCc1cc(Oc2cccc(C#N)c2)ccc1-n1ncc(C(=O)c2cc3c(C(=O)N4CCOCC4)cccc3[nH]2)c1N
InChIInChI=1S/C31H26N6O4/c1-19-14-22(41-21-5-2-4-20(15-21)17-32)8-9-28(19)37-30(33)25(18-34-37)29(38)27-16-24-23(6-3-7-26(24)35-27)31(39)36-10-12-40-13-11-36/h2-9,14-16,18,35H,10-13,33H2,1H3
InChIKeyFZJGOTBZVRGSID-UHFFFAOYSA-N
XLogP4.61
TPSA139.26 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500546.59
LogP ≤ 54.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[5-amino-4-[4-(morpholine-4-carbonyl)-1H-indole-2-carbonyl]pyrazol-1-yl]-3-methylphenoxy]benzonitrile?
The IUPAC name of 3-[4-[5-amino-4-[4-(morpholine-4-carbonyl)-1H-indole-2-carbonyl]pyrazol-1-yl]-3-methylphenoxy]benzonitrile (CID 118141511) is 3-[4-[5-amino-4-[4-(morpholine-4-carbonyl)-1H-indole-2-carbonyl]pyrazol-1-yl]-3-methylphenoxy]benzonitrile.
What is the SMILES notation for 3-[4-[5-amino-4-[4-(morpholine-4-carbonyl)-1H-indole-2-carbonyl]pyrazol-1-yl]-3-methylphenoxy]benzonitrile?
The canonical SMILES for 3-[4-[5-amino-4-[4-(morpholine-4-carbonyl)-1H-indole-2-carbonyl]pyrazol-1-yl]-3-methylphenoxy]benzonitrile is Cc1cc(Oc2cccc(C#N)c2)ccc1-n1ncc(C(=O)c2cc3c(C(=O)N4CCOCC4)cccc3[nH]2)c1N.
What is the InChIKey of 3-[4-[5-amino-4-[4-(morpholine-4-carbonyl)-1H-indole-2-carbonyl]pyrazol-1-yl]-3-methylphenoxy]benzonitrile?
The InChIKey is FZJGOTBZVRGSID-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H26N6O4/c1-19-14-22(41-21-5-2-4-20(15-21)17-32)8-9-28(19)37-30(33)25(18-34-37)29(38)27-16-24-23(6-3-7-26(24)35-27)31(39)36-10-12-40-13-11-36/h2-9,14-16,18,35H,10-13,33H2,1H3.
What are the key properties of 3-[4-[5-amino-4-[4-(morpholine-4-carbonyl)-1H-indole-2-carbonyl]pyrazol-1-yl]-3-methylphenoxy]benzonitrile?
3-[4-[5-amino-4-[4-(morpholine-4-carbonyl)-1H-indole-2-carbonyl]pyrazol-1-yl]-3-methylphenoxy]benzonitrile has a molecular weight of 546.59 g/mol, XLogP of 4.61, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[5-amino-4-[4-(morpholine-4-carbonyl)-1H-indole-2-carbonyl]pyrazol-1-yl]-3-methylphenoxy]benzonitrile is sourced from PubChem (CID 118141511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).