5'-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrol-2-yl]-2'-oxo-1-(phenylmethoxyamino)spiro[cyclohexene-6,3'-indole]-1'-carboxylic acid

C30H31N3O6 — CID 91235047

IUPAC5'-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrol-2-yl]-2'-oxo-1-(phenylmethoxyamino)spiro[cyclohexene-6,3'-indole]-1'-carboxylic acid
SMILESCC(C)(C)OC(=O)n1cccc1-c1ccc2c(c1)C1(CCCC=C1NOCc1ccccc1)C(=O)N2C(=O)O
InChIInChI=1S/C30H31N3O6/c1-29(2,3)39-28(37)32-17-9-12-23(32)21-14-15-24-22(18-21)30(26(34)33(24)27(35)36)16-8-7-13-25(30)31-38-19-20-10-5-4-6-11-20/h4-6,9-15,17-18,31H,7-8,16,19H2,1-3H3,(H,35,36)
InChIKeyFCXVWKIMLNILJH-UHFFFAOYSA-N
MW529.59 g/mol
LogP5.99
Rot. Bonds5

About 5'-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrol-2-yl]-2'-oxo-1-(phenylmethoxyamino)spiro[cyclohexene-6,3'-indole]-1'-carboxylic acid

5'-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrol-2-yl]-2'-oxo-1-(phenylmethoxyamino)spiro[cyclohexene-6,3'-indole]-1'-carboxylic acid (PubChem CID 91235047) has the molecular formula C30H31N3O6 and a molecular weight of 529.59 g/mol. Its IUPAC name is 5'-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrol-2-yl]-2'-oxo-1-(phenylmethoxyamino)spiro[cyclohexene-6,3'-indole]-1'-carboxylic acid.

Molecular Properties

Compound Name5'-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrol-2-yl]-2'-oxo-1-(phenylmethoxyamino)spiro[cyclohexene-6,3'-indole]-1'-carboxylic acid
PubChem CID91235047
Molecular FormulaC30H31N3O6
Molecular Weight529.59 g/mol
Exact Mass529.22
IUPAC Name5'-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrol-2-yl]-2'-oxo-1-(phenylmethoxyamino)spiro[cyclohexene-6,3'-indole]-1'-carboxylic acid
SMILESCC(C)(C)OC(=O)n1cccc1-c1ccc2c(c1)C1(CCCC=C1NOCc1ccccc1)C(=O)N2C(=O)O
InChIInChI=1S/C30H31N3O6/c1-29(2,3)39-28(37)32-17-9-12-23(32)21-14-15-24-22(18-21)30(26(34)33(24)27(35)36)16-8-7-13-25(30)31-38-19-20-10-5-4-6-11-20/h4-6,9-15,17-18,31H,7-8,16,19H2,1-3H3,(H,35,36)
InChIKeyFCXVWKIMLNILJH-UHFFFAOYSA-N
XLogP5.99
TPSA110.10 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500529.59
LogP ≤ 55.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 5'-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrol-2-yl]-2'-oxo-1-(phenylmethoxyamino)spiro[cyclohexene-6,3'-indole]-1'-carboxylic acid with MolForge

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Related Compounds

tert-butyl 2-[4-(3-oxo-3-pyrrolidin-1-ylpropyl)phenyl]pyrrole-1-carboxylate
CID 22027825
tert-butyl 2-(5-ethyl-1-methyl-2-oxo-5-thiophen-2-yl-4,1-benzoxazepin-7-yl)pyrrole-1-carboxylate
CID 68866610
tert-butyl N-[(2-methylpropan-2-yl)oxycarbonylamino]-N-[2-(phenylmethoxyamino)-1-pyridin-3-ylcyclohex-2-en-1-yl]carbamate
CID 57302994
tert-butyl 2-[4-hydroxy-3-(1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)phenyl]pyrrole-1-carboxylate
CID 69126541
tert-butyl 2-(9-benzyl-9-azabicyclo[3.3.1]non-2-en-3-yl)pyrrole-1-carboxylate
CID 171968470
tert-butyl 2-oxospiro[indole-3,4'-piperidine]-1-carboxylate
CID 69184428
tert-butyl 5-(phenylmethoxyamino)-2H-pyridine-1-carboxylate
CID 90786561
tert-butyl 3-(phenylmethoxyamino)azetidine-1-carboxylate
CID 82709692
1-[(2-methylpropan-2-yl)oxycarbonyl]-3-(phenylmethoxymethyl)azetidine-3-carboxylic acid
CID 130942511
tert-butyl 2-[3-amino-5-(trifluoromethyl)phenyl]pyrrole-1-carboxylate
CID 58902477
tert-butyl 4-methoxy-4-(phenylmethoxymethyl)piperidine-1-carboxylate
CID 71268626
tert-butyl (3R)-3-benzyl-3-ethyl-2-oxoindole-1-carboxylate
CID 56966781

Frequently Asked Questions

What is the IUPAC name of 5'-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrol-2-yl]-2'-oxo-1-(phenylmethoxyamino)spiro[cyclohexene-6,3'-indole]-1'-carboxylic acid?
The IUPAC name of 5'-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrol-2-yl]-2'-oxo-1-(phenylmethoxyamino)spiro[cyclohexene-6,3'-indole]-1'-carboxylic acid (CID 91235047) is 5'-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrol-2-yl]-2'-oxo-1-(phenylmethoxyamino)spiro[cyclohexene-6,3'-indole]-1'-carboxylic acid.
What is the SMILES notation for 5'-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrol-2-yl]-2'-oxo-1-(phenylmethoxyamino)spiro[cyclohexene-6,3'-indole]-1'-carboxylic acid?
The canonical SMILES for 5'-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrol-2-yl]-2'-oxo-1-(phenylmethoxyamino)spiro[cyclohexene-6,3'-indole]-1'-carboxylic acid is CC(C)(C)OC(=O)n1cccc1-c1ccc2c(c1)C1(CCCC=C1NOCc1ccccc1)C(=O)N2C(=O)O.
What is the InChIKey of 5'-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrol-2-yl]-2'-oxo-1-(phenylmethoxyamino)spiro[cyclohexene-6,3'-indole]-1'-carboxylic acid?
The InChIKey is FCXVWKIMLNILJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H31N3O6/c1-29(2,3)39-28(37)32-17-9-12-23(32)21-14-15-24-22(18-21)30(26(34)33(24)27(35)36)16-8-7-13-25(30)31-38-19-20-10-5-4-6-11-20/h4-6,9-15,17-18,31H,7-8,16,19H2,1-3H3,(H,35,36).
What are the key properties of 5'-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrol-2-yl]-2'-oxo-1-(phenylmethoxyamino)spiro[cyclohexene-6,3'-indole]-1'-carboxylic acid?
5'-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrol-2-yl]-2'-oxo-1-(phenylmethoxyamino)spiro[cyclohexene-6,3'-indole]-1'-carboxylic acid has a molecular weight of 529.59 g/mol, XLogP of 5.99, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5'-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrol-2-yl]-2'-oxo-1-(phenylmethoxyamino)spiro[cyclohexene-6,3'-indole]-1'-carboxylic acid is sourced from PubChem (CID 91235047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).