2-[1-[[2-chloro-4-(1H-indole-2-carbonylamino)phenyl]methyl]-3,5-dimethylpyrazol-4-yl]acetic acid

C23H21ClN4O3 — CID 59054504

IUPAC2-[1-[[2-chloro-4-(1H-indole-2-carbonylamino)phenyl]methyl]-3,5-dimethylpyrazol-4-yl]acetic acid
SMILESCc1nn(Cc2ccc(NC(=O)c3cc4ccccc4[nH]3)cc2Cl)c(C)c1CC(=O)O
InChIInChI=1S/C23H21ClN4O3/c1-13-18(11-22(29)30)14(2)28(27-13)12-16-7-8-17(10-19(16)24)25-23(31)21-9-15-5-3-4-6-20(15)26-21/h3-10,26H,11-12H2,1-2H3,(H,25,31)(H,29,30)
InChIKeyQOZVPBORZWFQKG-UHFFFAOYSA-N
MW436.90 g/mol
LogP4.56
Rot. Bonds6

About 2-[1-[[2-chloro-4-(1H-indole-2-carbonylamino)phenyl]methyl]-3,5-dimethylpyrazol-4-yl]acetic acid

2-[1-[[2-chloro-4-(1H-indole-2-carbonylamino)phenyl]methyl]-3,5-dimethylpyrazol-4-yl]acetic acid (PubChem CID 59054504) has the molecular formula C23H21ClN4O3 and a molecular weight of 436.90 g/mol. Its IUPAC name is 2-[1-[[2-chloro-4-(1H-indole-2-carbonylamino)phenyl]methyl]-3,5-dimethylpyrazol-4-yl]acetic acid.

Molecular Properties

Compound Name2-[1-[[2-chloro-4-(1H-indole-2-carbonylamino)phenyl]methyl]-3,5-dimethylpyrazol-4-yl]acetic acid
PubChem CID59054504
Molecular FormulaC23H21ClN4O3
Molecular Weight436.90 g/mol
Exact Mass436.13
IUPAC Name2-[1-[[2-chloro-4-(1H-indole-2-carbonylamino)phenyl]methyl]-3,5-dimethylpyrazol-4-yl]acetic acid
SMILESCc1nn(Cc2ccc(NC(=O)c3cc4ccccc4[nH]3)cc2Cl)c(C)c1CC(=O)O
InChIInChI=1S/C23H21ClN4O3/c1-13-18(11-22(29)30)14(2)28(27-13)12-16-7-8-17(10-19(16)24)25-23(31)21-9-15-5-3-4-6-20(15)26-21/h3-10,26H,11-12H2,1-2H3,(H,25,31)(H,29,30)
InChIKeyQOZVPBORZWFQKG-UHFFFAOYSA-N
XLogP4.56
TPSA100.01 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.90
LogP ≤ 54.56
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze 2-[1-[[2-chloro-4-(1H-indole-2-carbonylamino)phenyl]methyl]-3,5-dimethylpyrazol-4-yl]acetic acid with MolForge

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Related Compounds

2-[1-[[4-[(1-Benzylindole-2-carbonyl)amino]phenyl]methyl]-3,5-dimethylpyrazol-4-yl]acetic acid
CID 57521297
(1-(2-fluoro-4-[(1H-indole-2-carbonyl)amino]benzyl)-3,5-dimethyl-1H-pyrazol-4-yl)acetic acid
CID 59054497
(1-(4-[(1-Ethyl-5-fluoro-1H-indole-2-carbonyl)amino]-2-fluorobenzyl)-3,5-dimethyl-1H-pyrazol-4-yl)acetic acid
CID 59054503
2-[1-[[4-[(1-Benzylindole-2-carbonyl)amino]-2-fluorophenyl]methyl]-3,5-dimethylpyrazol-4-yl]acetic acid
CID 59054505
2-[1-[[4-(1H-indole-2-carbonylamino)phenyl]methyl]-3,5-dimethylpyrazol-4-yl]acetic acid
CID 59054508
2-[1-[[4-[(6-fluoro-1H-indole-2-carbonyl)amino]phenyl]methyl]-3,5-dimethylpyrazol-4-yl]acetic acid
CID 59054513
2-[3,5-Dimethyl-1-[[4-[(1-methylindole-2-carbonyl)amino]phenyl]methyl]pyrazol-4-yl]acetic acid
CID 59054516
2-[3,5-Diethyl-1-[[4-[(1-ethylindole-2-carbonyl)amino]phenyl]methyl]pyrazol-4-yl]acetic acid
CID 59054517
2-[3,5-diethyl-1-[[4-[(5-fluoro-1H-indole-2-carbonyl)amino]phenyl]methyl]pyrazol-4-yl]acetic acid
CID 59054518
2-[1-[[2-Fluoro-4-[(5-fluoro-1-propylindole-2-carbonyl)amino]phenyl]methyl]-3,5-dimethylpyrazol-4-yl]acetic acid
CID 59054524
2-[1-[[2-Fluoro-4-[(1-propylindole-2-carbonyl)amino]phenyl]methyl]-3,5-dimethylpyrazol-4-yl]acetic acid
CID 59054525
(1-[4-(6-Chloro-1H-indol-2-yl)-benzyl]-3,5-dimethyl-1H-pyrazol-4-yl)-acetic acid
CID 66550737

Frequently Asked Questions

What is the IUPAC name of 2-[1-[[2-chloro-4-(1H-indole-2-carbonylamino)phenyl]methyl]-3,5-dimethylpyrazol-4-yl]acetic acid?
The IUPAC name of 2-[1-[[2-chloro-4-(1H-indole-2-carbonylamino)phenyl]methyl]-3,5-dimethylpyrazol-4-yl]acetic acid (CID 59054504) is 2-[1-[[2-chloro-4-(1H-indole-2-carbonylamino)phenyl]methyl]-3,5-dimethylpyrazol-4-yl]acetic acid.
What is the SMILES notation for 2-[1-[[2-chloro-4-(1H-indole-2-carbonylamino)phenyl]methyl]-3,5-dimethylpyrazol-4-yl]acetic acid?
The canonical SMILES for 2-[1-[[2-chloro-4-(1H-indole-2-carbonylamino)phenyl]methyl]-3,5-dimethylpyrazol-4-yl]acetic acid is Cc1nn(Cc2ccc(NC(=O)c3cc4ccccc4[nH]3)cc2Cl)c(C)c1CC(=O)O.
What is the InChIKey of 2-[1-[[2-chloro-4-(1H-indole-2-carbonylamino)phenyl]methyl]-3,5-dimethylpyrazol-4-yl]acetic acid?
The InChIKey is QOZVPBORZWFQKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21ClN4O3/c1-13-18(11-22(29)30)14(2)28(27-13)12-16-7-8-17(10-19(16)24)25-23(31)21-9-15-5-3-4-6-20(15)26-21/h3-10,26H,11-12H2,1-2H3,(H,25,31)(H,29,30).
What are the key properties of 2-[1-[[2-chloro-4-(1H-indole-2-carbonylamino)phenyl]methyl]-3,5-dimethylpyrazol-4-yl]acetic acid?
2-[1-[[2-chloro-4-(1H-indole-2-carbonylamino)phenyl]methyl]-3,5-dimethylpyrazol-4-yl]acetic acid has a molecular weight of 436.90 g/mol, XLogP of 4.56, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[[2-chloro-4-(1H-indole-2-carbonylamino)phenyl]methyl]-3,5-dimethylpyrazol-4-yl]acetic acid is sourced from PubChem (CID 59054504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).