4-[1H-indol-3-yl-(pyrimidin-2-ylamino)methyl]benzoic acid

C20H16N4O2 — CID 110453289

IUPAC4-[1H-indol-3-yl-(pyrimidin-2-ylamino)methyl]benzoic acid
SMILESO=C(O)c1ccc(C(Nc2ncccn2)c2c[nH]c3ccccc23)cc1
InChIInChI=1S/C20H16N4O2/c25-19(26)14-8-6-13(7-9-14)18(24-20-21-10-3-11-22-20)16-12-23-17-5-2-1-4-15(16)17/h1-12,18,23H,(H,25,26)(H,21,22,24)
InChIKeyPJBTWLRFSFPMCS-UHFFFAOYSA-N
MW344.37 g/mol
LogP3.86
Rot. Bonds5

About 4-[1H-indol-3-yl-(pyrimidin-2-ylamino)methyl]benzoic acid

4-[1H-indol-3-yl-(pyrimidin-2-ylamino)methyl]benzoic acid (PubChem CID 110453289) has the molecular formula C20H16N4O2 and a molecular weight of 344.37 g/mol. Its IUPAC name is 4-[1H-indol-3-yl-(pyrimidin-2-ylamino)methyl]benzoic acid.

Molecular Properties

Compound Name4-[1H-indol-3-yl-(pyrimidin-2-ylamino)methyl]benzoic acid
PubChem CID110453289
Molecular FormulaC20H16N4O2
Molecular Weight344.37 g/mol
Exact Mass344.13
IUPAC Name4-[1H-indol-3-yl-(pyrimidin-2-ylamino)methyl]benzoic acid
SMILESO=C(O)c1ccc(C(Nc2ncccn2)c2c[nH]c3ccccc23)cc1
InChIInChI=1S/C20H16N4O2/c25-19(26)14-8-6-13(7-9-14)18(24-20-21-10-3-11-22-20)16-12-23-17-5-2-1-4-15(16)17/h1-12,18,23H,(H,25,26)(H,21,22,24)
InChIKeyPJBTWLRFSFPMCS-UHFFFAOYSA-N
XLogP3.86
TPSA90.90 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.37
LogP ≤ 53.86
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

4-[1H-indol-3-yl(morpholin-4-yl)methyl]benzoic acid
CID 110453291
N-[(4-bromophenyl)-(1H-indol-3-yl)methyl]-4,6-dimethylpyrimidin-2-amine
CID 102051740
N-[1H-indol-3-yl-(1,3,5-trimethylpyrazol-4-yl)methyl]pyrimidin-2-amine
CID 110453258
N-[2-(1H-indol-3-yl)-2-phenylethyl]pyrimidin-2-amine
CID 55346930
1-(1H-indol-3-yl)-N-methyl-1-phenylmethanamine
CID 11322318
N-[(2S)-2-(1H-indol-3-yl)-2-phenylethyl]-3-(pyrimidin-2-ylamino)propanamide
CID 94036177
N-[[4-(dimethylamino)phenyl]-(1H-indol-3-yl)methyl]pyrimidin-4-amine
CID 110453278
2-(1H-indol-3-yl)-2-(4-pyrimidin-2-ylpiperazin-1-yl)acetic acid
CID 42653100
4-[methylamino(pyridin-2-yl)methyl]benzoic acid
CID 116953941
N-[(2-fluorophenyl)-(1H-indol-3-yl)methyl]pyridin-2-amine
CID 66573206
4-bromo-N-[1H-indol-3-yl(phenyl)methyl]-N-phenylbenzamide
CID 71399214
(2S)-3,3,3-trifluoro-2-(1H-indol-3-yl)propanoic acid
CID 2324682

Frequently Asked Questions

What is the IUPAC name of 4-[1H-indol-3-yl-(pyrimidin-2-ylamino)methyl]benzoic acid?
The IUPAC name of 4-[1H-indol-3-yl-(pyrimidin-2-ylamino)methyl]benzoic acid (CID 110453289) is 4-[1H-indol-3-yl-(pyrimidin-2-ylamino)methyl]benzoic acid.
What is the SMILES notation for 4-[1H-indol-3-yl-(pyrimidin-2-ylamino)methyl]benzoic acid?
The canonical SMILES for 4-[1H-indol-3-yl-(pyrimidin-2-ylamino)methyl]benzoic acid is O=C(O)c1ccc(C(Nc2ncccn2)c2c[nH]c3ccccc23)cc1.
What is the InChIKey of 4-[1H-indol-3-yl-(pyrimidin-2-ylamino)methyl]benzoic acid?
The InChIKey is PJBTWLRFSFPMCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16N4O2/c25-19(26)14-8-6-13(7-9-14)18(24-20-21-10-3-11-22-20)16-12-23-17-5-2-1-4-15(16)17/h1-12,18,23H,(H,25,26)(H,21,22,24).
What are the key properties of 4-[1H-indol-3-yl-(pyrimidin-2-ylamino)methyl]benzoic acid?
4-[1H-indol-3-yl-(pyrimidin-2-ylamino)methyl]benzoic acid has a molecular weight of 344.37 g/mol, XLogP of 3.86, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1H-indol-3-yl-(pyrimidin-2-ylamino)methyl]benzoic acid is sourced from PubChem (CID 110453289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).