4-[8-[2-(methylamino)ethyl]-6H-pyrrolo[3,2-e][1,3]benzoxazol-2-yl]benzoic acid

C19H17N3O3 — CID 121326829

IUPAC4-[8-[2-(methylamino)ethyl]-6H-pyrrolo[3,2-e][1,3]benzoxazol-2-yl]benzoic acid
SMILESCNCCc1c[nH]c2ccc3oc(-c4ccc(C(=O)O)cc4)nc3c12
InChIInChI=1S/C19H17N3O3/c1-20-9-8-13-10-21-14-6-7-15-17(16(13)14)22-18(25-15)11-2-4-12(5-3-11)19(23)24/h2-7,10,20-21H,8-9H2,1H3,(H,23,24)
InChIKeyLDCAAHUIUQHUIF-UHFFFAOYSA-N
MW335.36 g/mol
LogP3.44
Rot. Bonds5

About 4-[8-[2-(methylamino)ethyl]-6H-pyrrolo[3,2-e][1,3]benzoxazol-2-yl]benzoic acid

4-[8-[2-(methylamino)ethyl]-6H-pyrrolo[3,2-e][1,3]benzoxazol-2-yl]benzoic acid (PubChem CID 121326829) has the molecular formula C19H17N3O3 and a molecular weight of 335.36 g/mol. Its IUPAC name is 4-[8-[2-(methylamino)ethyl]-6H-pyrrolo[3,2-e][1,3]benzoxazol-2-yl]benzoic acid.

Molecular Properties

Compound Name4-[8-[2-(methylamino)ethyl]-6H-pyrrolo[3,2-e][1,3]benzoxazol-2-yl]benzoic acid
PubChem CID121326829
Molecular FormulaC19H17N3O3
Molecular Weight335.36 g/mol
Exact Mass335.13
IUPAC Name4-[8-[2-(methylamino)ethyl]-6H-pyrrolo[3,2-e][1,3]benzoxazol-2-yl]benzoic acid
SMILESCNCCc1c[nH]c2ccc3oc(-c4ccc(C(=O)O)cc4)nc3c12
InChIInChI=1S/C19H17N3O3/c1-20-9-8-13-10-21-14-6-7-15-17(16(13)14)22-18(25-15)11-2-4-12(5-3-11)19(23)24/h2-7,10,20-21H,8-9H2,1H3,(H,23,24)
InChIKeyLDCAAHUIUQHUIF-UHFFFAOYSA-N
XLogP3.44
TPSA91.15 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.36
LogP ≤ 53.44
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

4-[8-(2-aminoethyl)-6H-pyrrolo[3,2-e][1,3]benzoxazol-2-yl]-N-[2-[2-[[4-[8-(2-aminoethyl)-6H-pyrrolo[3,2-e][1,3]benzoxazol-2-yl]benzoyl]amino]ethyldisulfanyl]ethyl]benzamide
CID 121267312
tert-butyl N-[2-(2-methyl-6H-pyrrolo[3,2-e][1,3]benzoxazol-8-yl)ethyl]carbamate
CID 168946781
2-[[(3S)-3-[[[(5S)-5-[[[(5S)-5-(methylamino)-2,4-dioxohexyl]amino]methylamino]-2,4-dioxohexyl]amino]methylamino]-2-oxobutyl]amino]-3-[2-[4-[[(2S)-1-oxo-3-phenylpropan-2-yl]carbamoyl]phenyl]-6H-pyrrolo[3,2-e][1,3]benzoxazol-8-yl]propanoic acid
CID 118907941
[3-[2-(methylamino)ethyl]-1H-indol-4-yl] 4-methoxybenzoate
CID 170218830
2-(4-chloro-5-phenyl-1H-indol-3-yl)-N-methylethanamine
CID 54288781
4-(5-amino-1,3-benzoxazol-2-yl)benzoic acid
CID 45361799
2-(4-hexoxyphenyl)-1,3-benzoxazole-5-carboxylic acid
CID 18690347
tert-butyl N-[2-(9-methyl-7-oxo-3H-pyrano[3,2-e]indol-1-yl)ethyl]carbamate
CID 71484755
4-[5-[[2-(1H-indol-3-yl)ethylamino]methyl]furan-2-yl]benzoic acid;hydrochloride
CID 17056105
2-(4-hydroxyphenyl)-1,3-benzoxazole-5-carboxylic acid
CID 136693571
2-(4-chlorophenyl)-4-methyl-1,3-benzoxazole-6-carboxylic acid
CID 172815570
2-(4-ethylphenyl)-1,3-benzoxazole-6-carboxylic acid
CID 81358248

Frequently Asked Questions

What is the IUPAC name of 4-[8-[2-(methylamino)ethyl]-6H-pyrrolo[3,2-e][1,3]benzoxazol-2-yl]benzoic acid?
The IUPAC name of 4-[8-[2-(methylamino)ethyl]-6H-pyrrolo[3,2-e][1,3]benzoxazol-2-yl]benzoic acid (CID 121326829) is 4-[8-[2-(methylamino)ethyl]-6H-pyrrolo[3,2-e][1,3]benzoxazol-2-yl]benzoic acid.
What is the SMILES notation for 4-[8-[2-(methylamino)ethyl]-6H-pyrrolo[3,2-e][1,3]benzoxazol-2-yl]benzoic acid?
The canonical SMILES for 4-[8-[2-(methylamino)ethyl]-6H-pyrrolo[3,2-e][1,3]benzoxazol-2-yl]benzoic acid is CNCCc1c[nH]c2ccc3oc(-c4ccc(C(=O)O)cc4)nc3c12.
What is the InChIKey of 4-[8-[2-(methylamino)ethyl]-6H-pyrrolo[3,2-e][1,3]benzoxazol-2-yl]benzoic acid?
The InChIKey is LDCAAHUIUQHUIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17N3O3/c1-20-9-8-13-10-21-14-6-7-15-17(16(13)14)22-18(25-15)11-2-4-12(5-3-11)19(23)24/h2-7,10,20-21H,8-9H2,1H3,(H,23,24).
What are the key properties of 4-[8-[2-(methylamino)ethyl]-6H-pyrrolo[3,2-e][1,3]benzoxazol-2-yl]benzoic acid?
4-[8-[2-(methylamino)ethyl]-6H-pyrrolo[3,2-e][1,3]benzoxazol-2-yl]benzoic acid has a molecular weight of 335.36 g/mol, XLogP of 3.44, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[8-[2-(methylamino)ethyl]-6H-pyrrolo[3,2-e][1,3]benzoxazol-2-yl]benzoic acid is sourced from PubChem (CID 121326829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).