3-[2-[4-[1-(4-fluorophenyl)-5-(1-methyl-1,2,4-triazol-3-yl)indol-3-yl]piperidin-1-yl]ethyl]-1H-quinazoline-2,4-dione

C32H30FN7O2 — CID 10973768

IUPAC3-[2-[4-[1-(4-fluorophenyl)-5-(1-methyl-1,2,4-triazol-3-yl)indol-3-yl]piperidin-1-yl]ethyl]-1H-quinazoline-2,4-dione
SMILESCn1cnc(-c2ccc3c(c2)c(C2CCN(CCn4c(=O)[nH]c5ccccc5c4=O)CC2)cn3-c2ccc(F)cc2)n1
InChIInChI=1S/C32H30FN7O2/c1-37-20-34-30(36-37)22-6-11-29-26(18-22)27(19-40(29)24-9-7-23(33)8-10-24)21-12-14-38(15-13-21)16-17-39-31(41)25-4-2-3-5-28(25)35-32(39)42/h2-11,18-21H,12-17H2,1H3,(H,35,42)
InChIKeySQHPLCBBYWXCOO-UHFFFAOYSA-N
MW563.64 g/mol
LogP4.45
Rot. Bonds6

About 3-[2-[4-[1-(4-fluorophenyl)-5-(1-methyl-1,2,4-triazol-3-yl)indol-3-yl]piperidin-1-yl]ethyl]-1H-quinazoline-2,4-dione

3-[2-[4-[1-(4-fluorophenyl)-5-(1-methyl-1,2,4-triazol-3-yl)indol-3-yl]piperidin-1-yl]ethyl]-1H-quinazoline-2,4-dione (PubChem CID 10973768) has the molecular formula C32H30FN7O2 and a molecular weight of 563.64 g/mol. Its IUPAC name is 3-[2-[4-[1-(4-fluorophenyl)-5-(1-methyl-1,2,4-triazol-3-yl)indol-3-yl]piperidin-1-yl]ethyl]-1H-quinazoline-2,4-dione.

Molecular Properties

Compound Name3-[2-[4-[1-(4-fluorophenyl)-5-(1-methyl-1,2,4-triazol-3-yl)indol-3-yl]piperidin-1-yl]ethyl]-1H-quinazoline-2,4-dione
PubChem CID10973768
Molecular FormulaC32H30FN7O2
Molecular Weight563.64 g/mol
Exact Mass563.24
IUPAC Name3-[2-[4-[1-(4-fluorophenyl)-5-(1-methyl-1,2,4-triazol-3-yl)indol-3-yl]piperidin-1-yl]ethyl]-1H-quinazoline-2,4-dione
SMILESCn1cnc(-c2ccc3c(c2)c(C2CCN(CCn4c(=O)[nH]c5ccccc5c4=O)CC2)cn3-c2ccc(F)cc2)n1
InChIInChI=1S/C32H30FN7O2/c1-37-20-34-30(36-37)22-6-11-29-26(18-22)27(19-40(29)24-9-7-23(33)8-10-24)21-12-14-38(15-13-21)16-17-39-31(41)25-4-2-3-5-28(25)35-32(39)42/h2-11,18-21H,12-17H2,1H3,(H,35,42)
InChIKeySQHPLCBBYWXCOO-UHFFFAOYSA-N
XLogP4.45
TPSA93.74 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500563.64
LogP ≤ 54.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 3-[2-[4-[1-(4-fluorophenyl)-5-(1-methyl-1,2,4-triazol-3-yl)indol-3-yl]piperidin-1-yl]ethyl]-1H-quinazoline-2,4-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[2-[4-[1-(4-fluorophenyl)-5-(1-methyl-1,2,4-triazol-3-yl)indol-3-yl]piperidin-1-yl]ethyl]-1H-quinazoline-2,4-dione?
The IUPAC name of 3-[2-[4-[1-(4-fluorophenyl)-5-(1-methyl-1,2,4-triazol-3-yl)indol-3-yl]piperidin-1-yl]ethyl]-1H-quinazoline-2,4-dione (CID 10973768) is 3-[2-[4-[1-(4-fluorophenyl)-5-(1-methyl-1,2,4-triazol-3-yl)indol-3-yl]piperidin-1-yl]ethyl]-1H-quinazoline-2,4-dione.
What is the SMILES notation for 3-[2-[4-[1-(4-fluorophenyl)-5-(1-methyl-1,2,4-triazol-3-yl)indol-3-yl]piperidin-1-yl]ethyl]-1H-quinazoline-2,4-dione?
The canonical SMILES for 3-[2-[4-[1-(4-fluorophenyl)-5-(1-methyl-1,2,4-triazol-3-yl)indol-3-yl]piperidin-1-yl]ethyl]-1H-quinazoline-2,4-dione is Cn1cnc(-c2ccc3c(c2)c(C2CCN(CCn4c(=O)[nH]c5ccccc5c4=O)CC2)cn3-c2ccc(F)cc2)n1.
What is the InChIKey of 3-[2-[4-[1-(4-fluorophenyl)-5-(1-methyl-1,2,4-triazol-3-yl)indol-3-yl]piperidin-1-yl]ethyl]-1H-quinazoline-2,4-dione?
The InChIKey is SQHPLCBBYWXCOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H30FN7O2/c1-37-20-34-30(36-37)22-6-11-29-26(18-22)27(19-40(29)24-9-7-23(33)8-10-24)21-12-14-38(15-13-21)16-17-39-31(41)25-4-2-3-5-28(25)35-32(39)42/h2-11,18-21H,12-17H2,1H3,(H,35,42).
What are the key properties of 3-[2-[4-[1-(4-fluorophenyl)-5-(1-methyl-1,2,4-triazol-3-yl)indol-3-yl]piperidin-1-yl]ethyl]-1H-quinazoline-2,4-dione?
3-[2-[4-[1-(4-fluorophenyl)-5-(1-methyl-1,2,4-triazol-3-yl)indol-3-yl]piperidin-1-yl]ethyl]-1H-quinazoline-2,4-dione has a molecular weight of 563.64 g/mol, XLogP of 4.45, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[4-[1-(4-fluorophenyl)-5-(1-methyl-1,2,4-triazol-3-yl)indol-3-yl]piperidin-1-yl]ethyl]-1H-quinazoline-2,4-dione is sourced from PubChem (CID 10973768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).