5-chloro-2-[[1-(2-morpholin-4-ylpyrimidin-4-yl)indol-5-yl]methyl]benzoic acid

C24H21ClN4O3 — CID 158840079

IUPAC5-chloro-2-[[1-(2-morpholin-4-ylpyrimidin-4-yl)indol-5-yl]methyl]benzoic acid
SMILESO=C(O)c1cc(Cl)ccc1Cc1ccc2c(ccn2-c2ccnc(N3CCOCC3)n2)c1
InChIInChI=1S/C24H21ClN4O3/c25-19-3-2-17(20(15-19)23(30)31)13-16-1-4-21-18(14-16)6-8-29(21)22-5-7-26-24(27-22)28-9-11-32-12-10-28/h1-8,14-15H,9-13H2,(H,30,31)
InChIKeySCWHEUPGNXSIRE-UHFFFAOYSA-N
MW448.91 g/mol
LogP4.20
Rot. Bonds5

About 5-chloro-2-[[1-(2-morpholin-4-ylpyrimidin-4-yl)indol-5-yl]methyl]benzoic acid

5-chloro-2-[[1-(2-morpholin-4-ylpyrimidin-4-yl)indol-5-yl]methyl]benzoic acid (PubChem CID 158840079) has the molecular formula C24H21ClN4O3 and a molecular weight of 448.91 g/mol. Its IUPAC name is 5-chloro-2-[[1-(2-morpholin-4-ylpyrimidin-4-yl)indol-5-yl]methyl]benzoic acid.

Molecular Properties

Compound Name5-chloro-2-[[1-(2-morpholin-4-ylpyrimidin-4-yl)indol-5-yl]methyl]benzoic acid
PubChem CID158840079
Molecular FormulaC24H21ClN4O3
Molecular Weight448.91 g/mol
Exact Mass448.13
IUPAC Name5-chloro-2-[[1-(2-morpholin-4-ylpyrimidin-4-yl)indol-5-yl]methyl]benzoic acid
SMILESO=C(O)c1cc(Cl)ccc1Cc1ccc2c(ccn2-c2ccnc(N3CCOCC3)n2)c1
InChIInChI=1S/C24H21ClN4O3/c25-19-3-2-17(20(15-19)23(30)31)13-16-1-4-21-18(14-16)6-8-29(21)22-5-7-26-24(27-22)28-9-11-32-12-10-28/h1-8,14-15H,9-13H2,(H,30,31)
InChIKeySCWHEUPGNXSIRE-UHFFFAOYSA-N
XLogP4.20
TPSA80.48 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.91
LogP ≤ 54.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

5-chloro-2-[[1-(6-methylpyridazin-3-yl)indol-5-yl]methyl]benzoic acid
CID 161316029
5-chloro-2-[[1-(4-fluorophenyl)indol-5-yl]methyl]benzoic acid
CID 159373042
5-chloro-2-[[1-[(3-morpholin-4-ylphenyl)methyl]indol-5-yl]methyl]benzoic acid;methyl 5-chloro-2-[[1-[(3-morpholin-4-ylphenyl)methyl]indol-5-yl]methyl]benzoate
CID 158596304
2-[(1-benzylindol-5-yl)methyl]-5-chlorobenzoic acid
CID 157427353
5-chloro-2-[(1-phenylindol-5-yl)methyl]benzoic acid;methyl 5-chloro-2-[(1-phenylindol-5-yl)methyl]benzoate
CID 158683680
2,4-dichloro-N-[(2-morpholin-4-ylpyrimidin-4-yl)methyl]benzamide
CID 91967359
2-(2-chloro-6-fluorophenyl)-1-[4-(2-morpholin-4-ylpyrimidin-4-yl)piperazin-1-yl]ethanone
CID 122344562
4-(5-chloroindol-1-yl)pyrimidin-2-amine
CID 135203717
4-[[(2-morpholin-4-ylpyrimidin-4-yl)amino]methyl]benzoic acid
CID 122048301
N-(2,5-diethylphenyl)-2-morpholin-4-ylpyrimidine-4-carboxamide
CID 136554886
N-(4-chlorophenyl)-2-morpholin-4-ylpyrimidine-4-carboxamide
CID 109300438
(3,4-difluorophenyl)-[4-(2-morpholin-4-ylpyrimidin-4-yl)piperazin-1-yl]methanone
CID 122344401

Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-[[1-(2-morpholin-4-ylpyrimidin-4-yl)indol-5-yl]methyl]benzoic acid?
The IUPAC name of 5-chloro-2-[[1-(2-morpholin-4-ylpyrimidin-4-yl)indol-5-yl]methyl]benzoic acid (CID 158840079) is 5-chloro-2-[[1-(2-morpholin-4-ylpyrimidin-4-yl)indol-5-yl]methyl]benzoic acid.
What is the SMILES notation for 5-chloro-2-[[1-(2-morpholin-4-ylpyrimidin-4-yl)indol-5-yl]methyl]benzoic acid?
The canonical SMILES for 5-chloro-2-[[1-(2-morpholin-4-ylpyrimidin-4-yl)indol-5-yl]methyl]benzoic acid is O=C(O)c1cc(Cl)ccc1Cc1ccc2c(ccn2-c2ccnc(N3CCOCC3)n2)c1.
What is the InChIKey of 5-chloro-2-[[1-(2-morpholin-4-ylpyrimidin-4-yl)indol-5-yl]methyl]benzoic acid?
The InChIKey is SCWHEUPGNXSIRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21ClN4O3/c25-19-3-2-17(20(15-19)23(30)31)13-16-1-4-21-18(14-16)6-8-29(21)22-5-7-26-24(27-22)28-9-11-32-12-10-28/h1-8,14-15H,9-13H2,(H,30,31).
What are the key properties of 5-chloro-2-[[1-(2-morpholin-4-ylpyrimidin-4-yl)indol-5-yl]methyl]benzoic acid?
5-chloro-2-[[1-(2-morpholin-4-ylpyrimidin-4-yl)indol-5-yl]methyl]benzoic acid has a molecular weight of 448.91 g/mol, XLogP of 4.20, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2-[[1-(2-morpholin-4-ylpyrimidin-4-yl)indol-5-yl]methyl]benzoic acid is sourced from PubChem (CID 158840079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).