1-phenylmethoxycarbonylindole-3-carboxylate

C17H12NO4- — CID 86198178

IUPAC1-phenylmethoxycarbonylindole-3-carboxylate
SMILESO=C([O-])c1cn(C(=O)OCc2ccccc2)c2ccccc12
InChIInChI=1S/C17H13NO4/c19-16(20)14-10-18(15-9-5-4-8-13(14)15)17(21)22-11-12-6-2-1-3-7-12/h1-10H,11H2,(H,19,20)/p-1
InChIKeyYVIPZHHGDRJMBU-UHFFFAOYSA-M
MW294.29 g/mol
LogP2.19
Rot. Bonds3

About 1-phenylmethoxycarbonylindole-3-carboxylate

1-phenylmethoxycarbonylindole-3-carboxylate (PubChem CID 86198178) has the molecular formula C17H12NO4- and a molecular weight of 294.29 g/mol. Its IUPAC name is 1-phenylmethoxycarbonylindole-3-carboxylate.

Molecular Properties

Compound Name1-phenylmethoxycarbonylindole-3-carboxylate
PubChem CID86198178
Molecular FormulaC17H12NO4-
Molecular Weight294.29 g/mol
Exact Mass294.08
IUPAC Name1-phenylmethoxycarbonylindole-3-carboxylate
SMILESO=C([O-])c1cn(C(=O)OCc2ccccc2)c2ccccc12
InChIInChI=1S/C17H13NO4/c19-16(20)14-10-18(15-9-5-4-8-13(14)15)17(21)22-11-12-6-2-1-3-7-12/h1-10H,11H2,(H,19,20)/p-1
InChIKeyYVIPZHHGDRJMBU-UHFFFAOYSA-M
XLogP2.19
TPSA71.36 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.29
LogP ≤ 52.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

benzyl 3-[[4-[(1S,2R)-2-aminocyclopropyl]phenyl]carbamoyl]indole-1-carboxylate;hydrochloride
CID 127035509
ethyl 3-[(E)-1-ethoxy-3-hydroxy-1-oxobut-2-en-2-yl]indole-1-carboxylate
CID 54688340
benzyl 3-[(2R)-2-methyl-3-oxo-3-phenylmethoxy-2-(phenylmethoxycarbonylamino)propyl]indole-1-carboxylate
CID 10769498
benzyl 4-bromoindole-1-carboxylate
CID 135393991
2-(1-phenylmethoxycarbonylindol-3-yl)-2-[[3-(trifluoromethyl)phenyl]methylamino]acetic acid;hydrochloride
CID 67883855
benzyl 4-(difluoromethyl)indole-1-carboxylate
CID 175995235
benzyl 3-(2-pyridin-3-yl-2,3-dihydro-1,3-thiazole-4-carbonyl)indole-1-carboxylate;oxalic acid
CID 67901925
copper(1+);2-phenylmethoxycarbonylbenzoate
CID 158888431
benzyl 3-[(Z)-3-ethoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxoprop-1-enyl]indole-1-carboxylate
CID 101204984
4-O-benzyl 6-O-methyl 1H-pyrrolo[3,2-b]pyrrole-4,6-dicarboxylate;hydron
CID 174723604
1-O-benzyl 3-O-methyl 5-benzyl-4-hydroxypyrrole-1,3-dicarboxylate
CID 102228281
benzyl 3-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-4-fluoroindole-1-carboxylate
CID 506469

Frequently Asked Questions

What is the IUPAC name of 1-phenylmethoxycarbonylindole-3-carboxylate?
The IUPAC name of 1-phenylmethoxycarbonylindole-3-carboxylate (CID 86198178) is 1-phenylmethoxycarbonylindole-3-carboxylate.
What is the SMILES notation for 1-phenylmethoxycarbonylindole-3-carboxylate?
The canonical SMILES for 1-phenylmethoxycarbonylindole-3-carboxylate is O=C([O-])c1cn(C(=O)OCc2ccccc2)c2ccccc12.
What is the InChIKey of 1-phenylmethoxycarbonylindole-3-carboxylate?
The InChIKey is YVIPZHHGDRJMBU-UHFFFAOYSA-M. The full InChI is InChI=1S/C17H13NO4/c19-16(20)14-10-18(15-9-5-4-8-13(14)15)17(21)22-11-12-6-2-1-3-7-12/h1-10H,11H2,(H,19,20)/p-1.
What are the key properties of 1-phenylmethoxycarbonylindole-3-carboxylate?
1-phenylmethoxycarbonylindole-3-carboxylate has a molecular weight of 294.29 g/mol, XLogP of 2.19, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-phenylmethoxycarbonylindole-3-carboxylate is sourced from PubChem (CID 86198178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).