1-[3-[4-[2-(7-chloro-1H-indol-2-yl)-2-oxoethyl]pyrazol-1-yl]phenyl]-2-(2-methyl-4-pyridinyl)ethanone

C27H21ClN4O2 — CID 159173588

IUPAC1-[3-[4-[2-(7-chloro-1H-indol-2-yl)-2-oxoethyl]pyrazol-1-yl]phenyl]-2-(2-methyl-4-pyridinyl)ethanone
SMILESCc1cc(CC(=O)c2cccc(-n3cc(CC(=O)c4cc5cccc(Cl)c5[nH]4)cn3)c2)ccn1
InChIInChI=1S/C27H21ClN4O2/c1-17-10-18(8-9-29-17)11-25(33)20-4-2-6-22(13-20)32-16-19(15-30-32)12-26(34)24-14-21-5-3-7-23(28)27(21)31-24/h2-10,13-16,31H,11-12H2,1H3
InChIKeyKLZNJWDRIADKSR-UHFFFAOYSA-N
MW468.94 g/mol
LogP5.56
Rot. Bonds7

About 1-[3-[4-[2-(7-chloro-1H-indol-2-yl)-2-oxoethyl]pyrazol-1-yl]phenyl]-2-(2-methyl-4-pyridinyl)ethanone

1-[3-[4-[2-(7-chloro-1H-indol-2-yl)-2-oxoethyl]pyrazol-1-yl]phenyl]-2-(2-methyl-4-pyridinyl)ethanone (PubChem CID 159173588) has the molecular formula C27H21ClN4O2 and a molecular weight of 468.94 g/mol. Its IUPAC name is 1-[3-[4-[2-(7-chloro-1H-indol-2-yl)-2-oxoethyl]pyrazol-1-yl]phenyl]-2-(2-methyl-4-pyridinyl)ethanone.

Molecular Properties

Compound Name1-[3-[4-[2-(7-chloro-1H-indol-2-yl)-2-oxoethyl]pyrazol-1-yl]phenyl]-2-(2-methyl-4-pyridinyl)ethanone
PubChem CID159173588
Molecular FormulaC27H21ClN4O2
Molecular Weight468.94 g/mol
Exact Mass468.14
IUPAC Name1-[3-[4-[2-(7-chloro-1H-indol-2-yl)-2-oxoethyl]pyrazol-1-yl]phenyl]-2-(2-methyl-4-pyridinyl)ethanone
SMILESCc1cc(CC(=O)c2cccc(-n3cc(CC(=O)c4cc5cccc(Cl)c5[nH]4)cn3)c2)ccn1
InChIInChI=1S/C27H21ClN4O2/c1-17-10-18(8-9-29-17)11-25(33)20-4-2-6-22(13-20)32-16-19(15-30-32)12-26(34)24-14-21-5-3-7-23(28)27(21)31-24/h2-10,13-16,31H,11-12H2,1H3
InChIKeyKLZNJWDRIADKSR-UHFFFAOYSA-N
XLogP5.56
TPSA80.64 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.94
LogP ≤ 55.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[3-[4-[2-(7-chloro-1H-indol-2-yl)-2-oxoethyl]pyrazol-1-yl]phenyl]-2-(2-methyl-4-pyridinyl)ethanone?
The IUPAC name of 1-[3-[4-[2-(7-chloro-1H-indol-2-yl)-2-oxoethyl]pyrazol-1-yl]phenyl]-2-(2-methyl-4-pyridinyl)ethanone (CID 159173588) is 1-[3-[4-[2-(7-chloro-1H-indol-2-yl)-2-oxoethyl]pyrazol-1-yl]phenyl]-2-(2-methyl-4-pyridinyl)ethanone.
What is the SMILES notation for 1-[3-[4-[2-(7-chloro-1H-indol-2-yl)-2-oxoethyl]pyrazol-1-yl]phenyl]-2-(2-methyl-4-pyridinyl)ethanone?
The canonical SMILES for 1-[3-[4-[2-(7-chloro-1H-indol-2-yl)-2-oxoethyl]pyrazol-1-yl]phenyl]-2-(2-methyl-4-pyridinyl)ethanone is Cc1cc(CC(=O)c2cccc(-n3cc(CC(=O)c4cc5cccc(Cl)c5[nH]4)cn3)c2)ccn1.
What is the InChIKey of 1-[3-[4-[2-(7-chloro-1H-indol-2-yl)-2-oxoethyl]pyrazol-1-yl]phenyl]-2-(2-methyl-4-pyridinyl)ethanone?
The InChIKey is KLZNJWDRIADKSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H21ClN4O2/c1-17-10-18(8-9-29-17)11-25(33)20-4-2-6-22(13-20)32-16-19(15-30-32)12-26(34)24-14-21-5-3-7-23(28)27(21)31-24/h2-10,13-16,31H,11-12H2,1H3.
What are the key properties of 1-[3-[4-[2-(7-chloro-1H-indol-2-yl)-2-oxoethyl]pyrazol-1-yl]phenyl]-2-(2-methyl-4-pyridinyl)ethanone?
1-[3-[4-[2-(7-chloro-1H-indol-2-yl)-2-oxoethyl]pyrazol-1-yl]phenyl]-2-(2-methyl-4-pyridinyl)ethanone has a molecular weight of 468.94 g/mol, XLogP of 5.56, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[4-[2-(7-chloro-1H-indol-2-yl)-2-oxoethyl]pyrazol-1-yl]phenyl]-2-(2-methyl-4-pyridinyl)ethanone is sourced from PubChem (CID 159173588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).