ethyl 7-[3,3-dimethyl-2-oxo-5-(phenylmethoxycarbonylamino)indol-1-yl]heptanoate

C27H34N2O5 — CID 139959841

IUPACethyl 7-[3,3-dimethyl-2-oxo-5-(phenylmethoxycarbonylamino)indol-1-yl]heptanoate
SMILESCCOC(=O)CCCCCCN1C(=O)C(C)(C)c2cc(NC(=O)OCc3ccccc3)ccc21
InChIInChI=1S/C27H34N2O5/c1-4-33-24(30)14-10-5-6-11-17-29-23-16-15-21(18-22(23)27(2,3)25(29)31)28-26(32)34-19-20-12-8-7-9-13-20/h7-9,12-13,15-16,18H,4-6,10-11,14,17,19H2,1-3H3,(H,28,32)
InChIKeyYZHPJINBSZNOGG-UHFFFAOYSA-N
MW466.58 g/mol
LogP5.57
Rot. Bonds11

About ethyl 7-[3,3-dimethyl-2-oxo-5-(phenylmethoxycarbonylamino)indol-1-yl]heptanoate

ethyl 7-[3,3-dimethyl-2-oxo-5-(phenylmethoxycarbonylamino)indol-1-yl]heptanoate (PubChem CID 139959841) has the molecular formula C27H34N2O5 and a molecular weight of 466.58 g/mol. Its IUPAC name is ethyl 7-[3,3-dimethyl-2-oxo-5-(phenylmethoxycarbonylamino)indol-1-yl]heptanoate.

Molecular Properties

Compound Nameethyl 7-[3,3-dimethyl-2-oxo-5-(phenylmethoxycarbonylamino)indol-1-yl]heptanoate
PubChem CID139959841
Molecular FormulaC27H34N2O5
Molecular Weight466.58 g/mol
Exact Mass466.25
IUPAC Nameethyl 7-[3,3-dimethyl-2-oxo-5-(phenylmethoxycarbonylamino)indol-1-yl]heptanoate
SMILESCCOC(=O)CCCCCCN1C(=O)C(C)(C)c2cc(NC(=O)OCc3ccccc3)ccc21
InChIInChI=1S/C27H34N2O5/c1-4-33-24(30)14-10-5-6-11-17-29-23-16-15-21(18-22(23)27(2,3)25(29)31)28-26(32)34-19-20-12-8-7-9-13-20/h7-9,12-13,15-16,18H,4-6,10-11,14,17,19H2,1-3H3,(H,28,32)
InChIKeyYZHPJINBSZNOGG-UHFFFAOYSA-N
XLogP5.57
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500466.58
LogP ≤ 55.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

ethyl 3-(5-amino-3,3-dimethyl-2-oxoindol-1-yl)propanoate
CID 58811918
benzyl N-(3,3-dimethyl-4-oxo-5-propyl-2H-1,5-benzoxazepin-8-yl)carbamate
CID 40886862
ethyl 4-[3-[3-(phenylmethoxycarbonylamino)benzoyl]-4-propan-2-ylpyrrol-1-yl]butanoate
CID 139750326
benzyl N-[4-(5-methoxy-2H-1,3,4-oxadiazol-3-yl)-3-methylphenyl]carbamate
CID 141075179
benzyl 18-(2,5-dioxopyrrolidin-1-yl)octadecanoate
CID 135350418
ethyl 1-[2-fluoro-4-(phenylmethoxycarbonylamino)phenyl]cyclopropane-1-carboxylate
CID 67154749
benzyl N-(3-formyl-4-methylphenyl)carbamate
CID 123875597
ethyl 18-(1,3-dioxoisoindol-2-yl)octadecanoate
CID 70138302
ethyl (6S)-6-[2-fluoro-5-(phenylmethoxycarbonylamino)phenyl]-6-methyl-2,4-dioxopiperidine-3-carboxylate
CID 138546340
ethyl 6-(phenylmethoxyamino)hexanoate
CID 64974453
benzyl N-(2-oxo-1-propan-2-yl-3,4-dihydroquinolin-6-yl)carbamate
CID 54242778
benzyl heptadecanoate
CID 522569

Frequently Asked Questions

What is the IUPAC name of ethyl 7-[3,3-dimethyl-2-oxo-5-(phenylmethoxycarbonylamino)indol-1-yl]heptanoate?
The IUPAC name of ethyl 7-[3,3-dimethyl-2-oxo-5-(phenylmethoxycarbonylamino)indol-1-yl]heptanoate (CID 139959841) is ethyl 7-[3,3-dimethyl-2-oxo-5-(phenylmethoxycarbonylamino)indol-1-yl]heptanoate.
What is the SMILES notation for ethyl 7-[3,3-dimethyl-2-oxo-5-(phenylmethoxycarbonylamino)indol-1-yl]heptanoate?
The canonical SMILES for ethyl 7-[3,3-dimethyl-2-oxo-5-(phenylmethoxycarbonylamino)indol-1-yl]heptanoate is CCOC(=O)CCCCCCN1C(=O)C(C)(C)c2cc(NC(=O)OCc3ccccc3)ccc21.
What is the InChIKey of ethyl 7-[3,3-dimethyl-2-oxo-5-(phenylmethoxycarbonylamino)indol-1-yl]heptanoate?
The InChIKey is YZHPJINBSZNOGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H34N2O5/c1-4-33-24(30)14-10-5-6-11-17-29-23-16-15-21(18-22(23)27(2,3)25(29)31)28-26(32)34-19-20-12-8-7-9-13-20/h7-9,12-13,15-16,18H,4-6,10-11,14,17,19H2,1-3H3,(H,28,32).
What are the key properties of ethyl 7-[3,3-dimethyl-2-oxo-5-(phenylmethoxycarbonylamino)indol-1-yl]heptanoate?
ethyl 7-[3,3-dimethyl-2-oxo-5-(phenylmethoxycarbonylamino)indol-1-yl]heptanoate has a molecular weight of 466.58 g/mol, XLogP of 5.57, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 7-[3,3-dimethyl-2-oxo-5-(phenylmethoxycarbonylamino)indol-1-yl]heptanoate is sourced from PubChem (CID 139959841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).