N-[2-(5-chloro-1H-indol-3-yl)ethyl]-4-[(5-oxo-6,7-dihydropyrazolo[1,5-a]pyrimidin-4-yl)methyl]benzamide

C24H22ClN5O2 — CID 53003688

IUPACN-[2-(5-chloro-1H-indol-3-yl)ethyl]-4-[(5-oxo-6,7-dihydropyrazolo[1,5-a]pyrimidin-4-yl)methyl]benzamide
SMILESO=C(NCCc1c[nH]c2ccc(Cl)cc12)c1ccc(CN2C(=O)CCn3nccc32)cc1
InChIInChI=1S/C24H22ClN5O2/c25-19-5-6-21-20(13-19)18(14-27-21)7-10-26-24(32)17-3-1-16(2-4-17)15-29-22-8-11-28-30(22)12-9-23(29)31/h1-6,8,11,13-14,27H,7,9-10,12,15H2,(H,26,32)
InChIKeyCPPBCDFQTXJYSB-UHFFFAOYSA-N
MW447.93 g/mol
LogP3.93
Rot. Bonds6

About N-[2-(5-chloro-1H-indol-3-yl)ethyl]-4-[(5-oxo-6,7-dihydropyrazolo[1,5-a]pyrimidin-4-yl)methyl]benzamide

N-[2-(5-chloro-1H-indol-3-yl)ethyl]-4-[(5-oxo-6,7-dihydropyrazolo[1,5-a]pyrimidin-4-yl)methyl]benzamide (PubChem CID 53003688) has the molecular formula C24H22ClN5O2 and a molecular weight of 447.93 g/mol. Its IUPAC name is N-[2-(5-chloro-1H-indol-3-yl)ethyl]-4-[(5-oxo-6,7-dihydropyrazolo[1,5-a]pyrimidin-4-yl)methyl]benzamide.

Molecular Properties

Compound NameN-[2-(5-chloro-1H-indol-3-yl)ethyl]-4-[(5-oxo-6,7-dihydropyrazolo[1,5-a]pyrimidin-4-yl)methyl]benzamide
PubChem CID53003688
Molecular FormulaC24H22ClN5O2
Molecular Weight447.93 g/mol
Exact Mass447.15
IUPAC NameN-[2-(5-chloro-1H-indol-3-yl)ethyl]-4-[(5-oxo-6,7-dihydropyrazolo[1,5-a]pyrimidin-4-yl)methyl]benzamide
SMILESO=C(NCCc1c[nH]c2ccc(Cl)cc12)c1ccc(CN2C(=O)CCn3nccc32)cc1
InChIInChI=1S/C24H22ClN5O2/c25-19-5-6-21-20(13-19)18(14-27-21)7-10-26-24(32)17-3-1-16(2-4-17)15-29-22-8-11-28-30(22)12-9-23(29)31/h1-6,8,11,13-14,27H,7,9-10,12,15H2,(H,26,32)
InChIKeyCPPBCDFQTXJYSB-UHFFFAOYSA-N
XLogP3.93
TPSA83.02 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.93
LogP ≤ 53.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[2-(5-chloro-1H-indol-3-yl)ethyl]-4-[(5-oxo-6,7-dihydropyrazolo[1,5-a]pyrimidin-4-yl)methyl]benzamide?
The IUPAC name of N-[2-(5-chloro-1H-indol-3-yl)ethyl]-4-[(5-oxo-6,7-dihydropyrazolo[1,5-a]pyrimidin-4-yl)methyl]benzamide (CID 53003688) is N-[2-(5-chloro-1H-indol-3-yl)ethyl]-4-[(5-oxo-6,7-dihydropyrazolo[1,5-a]pyrimidin-4-yl)methyl]benzamide.
What is the SMILES notation for N-[2-(5-chloro-1H-indol-3-yl)ethyl]-4-[(5-oxo-6,7-dihydropyrazolo[1,5-a]pyrimidin-4-yl)methyl]benzamide?
The canonical SMILES for N-[2-(5-chloro-1H-indol-3-yl)ethyl]-4-[(5-oxo-6,7-dihydropyrazolo[1,5-a]pyrimidin-4-yl)methyl]benzamide is O=C(NCCc1c[nH]c2ccc(Cl)cc12)c1ccc(CN2C(=O)CCn3nccc32)cc1.
What is the InChIKey of N-[2-(5-chloro-1H-indol-3-yl)ethyl]-4-[(5-oxo-6,7-dihydropyrazolo[1,5-a]pyrimidin-4-yl)methyl]benzamide?
The InChIKey is CPPBCDFQTXJYSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22ClN5O2/c25-19-5-6-21-20(13-19)18(14-27-21)7-10-26-24(32)17-3-1-16(2-4-17)15-29-22-8-11-28-30(22)12-9-23(29)31/h1-6,8,11,13-14,27H,7,9-10,12,15H2,(H,26,32).
What are the key properties of N-[2-(5-chloro-1H-indol-3-yl)ethyl]-4-[(5-oxo-6,7-dihydropyrazolo[1,5-a]pyrimidin-4-yl)methyl]benzamide?
N-[2-(5-chloro-1H-indol-3-yl)ethyl]-4-[(5-oxo-6,7-dihydropyrazolo[1,5-a]pyrimidin-4-yl)methyl]benzamide has a molecular weight of 447.93 g/mol, XLogP of 3.93, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(5-chloro-1H-indol-3-yl)ethyl]-4-[(5-oxo-6,7-dihydropyrazolo[1,5-a]pyrimidin-4-yl)methyl]benzamide is sourced from PubChem (CID 53003688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).