methyl 5-cyclopropyl-2-[[1-(4-hydroxyphenyl)indol-5-yl]amino]benzoate

C25H22N2O3 — CID 144619139

IUPACmethyl 5-cyclopropyl-2-[[1-(4-hydroxyphenyl)indol-5-yl]amino]benzoate
SMILESCOC(=O)c1cc(C2CC2)ccc1Nc1ccc2c(ccn2-c2ccc(O)cc2)c1
InChIInChI=1S/C25H22N2O3/c1-30-25(29)22-15-17(16-2-3-16)4-10-23(22)26-19-5-11-24-18(14-19)12-13-27(24)20-6-8-21(28)9-7-20/h4-16,26,28H,2-3H2,1H3
InChIKeyPAMCCOYEXQWRSP-UHFFFAOYSA-N
MW398.46 g/mol
LogP5.74
Rot. Bonds5

About methyl 5-cyclopropyl-2-[[1-(4-hydroxyphenyl)indol-5-yl]amino]benzoate

methyl 5-cyclopropyl-2-[[1-(4-hydroxyphenyl)indol-5-yl]amino]benzoate (PubChem CID 144619139) has the molecular formula C25H22N2O3 and a molecular weight of 398.46 g/mol. Its IUPAC name is methyl 5-cyclopropyl-2-[[1-(4-hydroxyphenyl)indol-5-yl]amino]benzoate.

Molecular Properties

Compound Namemethyl 5-cyclopropyl-2-[[1-(4-hydroxyphenyl)indol-5-yl]amino]benzoate
PubChem CID144619139
Molecular FormulaC25H22N2O3
Molecular Weight398.46 g/mol
Exact Mass398.16
IUPAC Namemethyl 5-cyclopropyl-2-[[1-(4-hydroxyphenyl)indol-5-yl]amino]benzoate
SMILESCOC(=O)c1cc(C2CC2)ccc1Nc1ccc2c(ccn2-c2ccc(O)cc2)c1
InChIInChI=1S/C25H22N2O3/c1-30-25(29)22-15-17(16-2-3-16)4-10-23(22)26-19-5-11-24-18(14-19)12-13-27(24)20-6-8-21(28)9-7-20/h4-16,26,28H,2-3H2,1H3
InChIKeyPAMCCOYEXQWRSP-UHFFFAOYSA-N
XLogP5.74
TPSA63.49 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500398.46
LogP ≤ 55.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 5-cyclopropyl-2-[[1-[(4-piperidin-1-ylphenyl)methyl]indol-5-yl]amino]benzoate
CID 90152634
5-cyclopropyl-2-[(1-pyridin-3-ylindol-5-yl)amino]benzoic acid
CID 90153154
methyl 5-cyclopropyl-2-[[2-[[2-[3-methoxycarbonyl-4-[(1-pyridin-3-ylindol-5-yl)amino]phenyl]cyclopropyl]methyl]-1H-indol-5-yl]amino]benzoate
CID 138501295
methyl 5-cyclopropyl-2-[(3-methyl-2-oxo-1-phenylbenzimidazol-5-yl)amino]benzoate
CID 90152586
methyl 5-cyclopropyl-2-[[1-[[2-(2,2,2-trifluoroethoxy)-7-bicyclo[4.1.0]hepta-1(6),2,4-trienyl]methyl]indol-5-yl]amino]benzoate
CID 162564158
5-cyclopropyl-2-[(1-phenylindol-5-yl)methyl]benzoic acid;methyl 5-cyclopropyl-2-[(1-phenylindol-5-yl)methyl]benzoate
CID 161345289
methyl 2-(4-anilino-3-nitroanilino)-5-cyclopropylbenzoate
CID 90152583
methyl 5-cyclopropyl-2-[(1-ethylindol-5-yl)amino]pyridine-3-carboxylate
CID 90152741
methyl 5-cyclopropyl-2-(1H-pyrazol-4-ylamino)benzoate
CID 143761347
methyl 5-cyclopropyl-2-(1H-indol-5-ylmethyl)benzoate;methyl 5-cyclopropyl-2-[[1-(4-methoxyphenyl)indol-5-yl]methyl]benzoate
CID 157162420
5-cyclopropyl-2-[(1-pyridin-3-ylindol-5-yl)methyl]benzoic acid;methyl 5-cyclopropyl-2-[(1-pyridin-3-ylindol-5-yl)methyl]benzoate
CID 158615651
2-[(1-benzylindol-5-yl)amino]-5-cyclopentylbenzoic acid
CID 90153225

Frequently Asked Questions

What is the IUPAC name of methyl 5-cyclopropyl-2-[[1-(4-hydroxyphenyl)indol-5-yl]amino]benzoate?
The IUPAC name of methyl 5-cyclopropyl-2-[[1-(4-hydroxyphenyl)indol-5-yl]amino]benzoate (CID 144619139) is methyl 5-cyclopropyl-2-[[1-(4-hydroxyphenyl)indol-5-yl]amino]benzoate.
What is the SMILES notation for methyl 5-cyclopropyl-2-[[1-(4-hydroxyphenyl)indol-5-yl]amino]benzoate?
The canonical SMILES for methyl 5-cyclopropyl-2-[[1-(4-hydroxyphenyl)indol-5-yl]amino]benzoate is COC(=O)c1cc(C2CC2)ccc1Nc1ccc2c(ccn2-c2ccc(O)cc2)c1.
What is the InChIKey of methyl 5-cyclopropyl-2-[[1-(4-hydroxyphenyl)indol-5-yl]amino]benzoate?
The InChIKey is PAMCCOYEXQWRSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22N2O3/c1-30-25(29)22-15-17(16-2-3-16)4-10-23(22)26-19-5-11-24-18(14-19)12-13-27(24)20-6-8-21(28)9-7-20/h4-16,26,28H,2-3H2,1H3.
What are the key properties of methyl 5-cyclopropyl-2-[[1-(4-hydroxyphenyl)indol-5-yl]amino]benzoate?
methyl 5-cyclopropyl-2-[[1-(4-hydroxyphenyl)indol-5-yl]amino]benzoate has a molecular weight of 398.46 g/mol, XLogP of 5.74, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-cyclopropyl-2-[[1-(4-hydroxyphenyl)indol-5-yl]amino]benzoate is sourced from PubChem (CID 144619139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).