methyl 2-[3-(9H-fluoren-9-ylmethoxycarbonylamino)phenyl]-6-hydroxy-3-iodo-1-methylindole-5-carboxylate

C32H25IN2O5 — CID 148550071

IUPACmethyl 2-[3-(9H-fluoren-9-ylmethoxycarbonylamino)phenyl]-6-hydroxy-3-iodo-1-methylindole-5-carboxylate
SMILESCOC(=O)c1cc2c(I)c(-c3cccc(NC(=O)OCC4c5ccccc5-c5ccccc54)c3)n(C)c2cc1O
InChIInChI=1S/C32H25IN2O5/c1-35-27-16-28(36)25(31(37)39-2)15-24(27)29(33)30(35)18-8-7-9-19(14-18)34-32(38)40-17-26-22-12-5-3-10-20(22)21-11-4-6-13-23(21)26/h3-16,26,36H,17H2,1-2H3,(H,34,38)
InChIKeyOCQJIUFVNZMBKB-UHFFFAOYSA-N
MW644.47 g/mol
LogP7.30
Rot. Bonds5

About methyl 2-[3-(9H-fluoren-9-ylmethoxycarbonylamino)phenyl]-6-hydroxy-3-iodo-1-methylindole-5-carboxylate

methyl 2-[3-(9H-fluoren-9-ylmethoxycarbonylamino)phenyl]-6-hydroxy-3-iodo-1-methylindole-5-carboxylate (PubChem CID 148550071) has the molecular formula C32H25IN2O5 and a molecular weight of 644.47 g/mol. Its IUPAC name is methyl 2-[3-(9H-fluoren-9-ylmethoxycarbonylamino)phenyl]-6-hydroxy-3-iodo-1-methylindole-5-carboxylate.

Molecular Properties

Compound Namemethyl 2-[3-(9H-fluoren-9-ylmethoxycarbonylamino)phenyl]-6-hydroxy-3-iodo-1-methylindole-5-carboxylate
PubChem CID148550071
Molecular FormulaC32H25IN2O5
Molecular Weight644.47 g/mol
Exact Mass644.08
IUPAC Namemethyl 2-[3-(9H-fluoren-9-ylmethoxycarbonylamino)phenyl]-6-hydroxy-3-iodo-1-methylindole-5-carboxylate
SMILESCOC(=O)c1cc2c(I)c(-c3cccc(NC(=O)OCC4c5ccccc5-c5ccccc54)c3)n(C)c2cc1O
InChIInChI=1S/C32H25IN2O5/c1-35-27-16-28(36)25(31(37)39-2)15-24(27)29(33)30(35)18-8-7-9-19(14-18)34-32(38)40-17-26-22-12-5-3-10-20(22)21-11-4-6-13-23(21)26/h3-16,26,36H,17H2,1-2H3,(H,34,38)
InChIKeyOCQJIUFVNZMBKB-UHFFFAOYSA-N
XLogP7.30
TPSA89.79 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500644.47
LogP ≤ 57.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

methyl 2-(3-aminophenyl)-6-hydroxy-3-iodo-1-methylindole-5-carboxylate
CID 121268787
6-hydroxy-2-[3-[[2-[2-[5-(hydroxymethyl)furan-2-yl]anilino]-2-oxoacetyl]amino]phenyl]-3-iodo-1-methylindole-5-carboxylic acid
CID 118709488
2-[3-(6-hydroxy-3-iodo-1-methylindol-2-yl)anilino]-2-oxoacetic acid
CID 174974572
benzyl N-[3-(9H-fluoren-9-ylmethoxycarbonylamino)phenyl]carbamate
CID 141445074
9H-fluoren-9-ylmethyl N-(4-chlorophenyl)carbamate
CID 12841540
6-hydroxy-2-[3-[[2-hydroxy-2-(1,3-thiazol-2-ylamino)acetyl]amino]phenyl]-3-iodo-1-methylindole-5-carboxylic acid
CID 137384710
methyl 5-amino-4-(9H-fluoren-9-ylmethoxycarbonylamino)-2,3-difluorobenzoate
CID 2759755
9H-fluoren-9-ylmethyl N-(5-amino-2-hydroxyphenyl)carbamate
CID 130987687
9H-fluoren-9-ylmethyl N-(4-aminophenyl)carbamate
CID 11450338
tert-butyl 4-(9H-fluoren-9-ylmethoxycarbonylamino)-1-methylpyrrole-2-carboxylate
CID 134159801
methyl 2-chloro-4-[2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoylamino]benzoate
CID 175433013
methyl 4-[4-(9H-fluoren-9-ylmethoxycarbonylamino)but-1-ynyl]-2-hydroxybenzoate
CID 170461338

Frequently Asked Questions

What is the IUPAC name of methyl 2-[3-(9H-fluoren-9-ylmethoxycarbonylamino)phenyl]-6-hydroxy-3-iodo-1-methylindole-5-carboxylate?
The IUPAC name of methyl 2-[3-(9H-fluoren-9-ylmethoxycarbonylamino)phenyl]-6-hydroxy-3-iodo-1-methylindole-5-carboxylate (CID 148550071) is methyl 2-[3-(9H-fluoren-9-ylmethoxycarbonylamino)phenyl]-6-hydroxy-3-iodo-1-methylindole-5-carboxylate.
What is the SMILES notation for methyl 2-[3-(9H-fluoren-9-ylmethoxycarbonylamino)phenyl]-6-hydroxy-3-iodo-1-methylindole-5-carboxylate?
The canonical SMILES for methyl 2-[3-(9H-fluoren-9-ylmethoxycarbonylamino)phenyl]-6-hydroxy-3-iodo-1-methylindole-5-carboxylate is COC(=O)c1cc2c(I)c(-c3cccc(NC(=O)OCC4c5ccccc5-c5ccccc54)c3)n(C)c2cc1O.
What is the InChIKey of methyl 2-[3-(9H-fluoren-9-ylmethoxycarbonylamino)phenyl]-6-hydroxy-3-iodo-1-methylindole-5-carboxylate?
The InChIKey is OCQJIUFVNZMBKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H25IN2O5/c1-35-27-16-28(36)25(31(37)39-2)15-24(27)29(33)30(35)18-8-7-9-19(14-18)34-32(38)40-17-26-22-12-5-3-10-20(22)21-11-4-6-13-23(21)26/h3-16,26,36H,17H2,1-2H3,(H,34,38).
What are the key properties of methyl 2-[3-(9H-fluoren-9-ylmethoxycarbonylamino)phenyl]-6-hydroxy-3-iodo-1-methylindole-5-carboxylate?
methyl 2-[3-(9H-fluoren-9-ylmethoxycarbonylamino)phenyl]-6-hydroxy-3-iodo-1-methylindole-5-carboxylate has a molecular weight of 644.47 g/mol, XLogP of 7.30, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[3-(9H-fluoren-9-ylmethoxycarbonylamino)phenyl]-6-hydroxy-3-iodo-1-methylindole-5-carboxylate is sourced from PubChem (CID 148550071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).