ethyl 2-[1-[1-[(1R,2S)-2-methyl-1,2-dihydroacenaphthylen-1-yl]piperidin-4-yl]-2-oxo-3H-indol-3-yl]acetate

C30H32N2O3 — CID 118522188

IUPACethyl 2-[1-[1-[(1R,2S)-2-methyl-1,2-dihydroacenaphthylen-1-yl]piperidin-4-yl]-2-oxo-3H-indol-3-yl]acetate
SMILESCCOC(=O)CC1C(=O)N(C2CCN([C@H]3c4cccc5cccc(c45)[C@@H]3C)CC2)c2ccccc21
InChIInChI=1S/C30H32N2O3/c1-3-35-27(33)18-25-23-10-4-5-13-26(23)32(30(25)34)21-14-16-31(17-15-21)29-19(2)22-11-6-8-20-9-7-12-24(29)28(20)22/h4-13,19,21,25,29H,3,14-18H2,1-2H3/t19-,25?,29+/m0/s1
InChIKeyIAAZSGVFDUUUTD-UDEDKQRVSA-N
MW468.60 g/mol
LogP5.55
Rot. Bonds5

About ethyl 2-[1-[1-[(1R,2S)-2-methyl-1,2-dihydroacenaphthylen-1-yl]piperidin-4-yl]-2-oxo-3H-indol-3-yl]acetate

ethyl 2-[1-[1-[(1R,2S)-2-methyl-1,2-dihydroacenaphthylen-1-yl]piperidin-4-yl]-2-oxo-3H-indol-3-yl]acetate (PubChem CID 118522188) has the molecular formula C30H32N2O3 and a molecular weight of 468.60 g/mol. Its IUPAC name is ethyl 2-[1-[1-[(1R,2S)-2-methyl-1,2-dihydroacenaphthylen-1-yl]piperidin-4-yl]-2-oxo-3H-indol-3-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[1-[1-[(1R,2S)-2-methyl-1,2-dihydroacenaphthylen-1-yl]piperidin-4-yl]-2-oxo-3H-indol-3-yl]acetate
PubChem CID118522188
Molecular FormulaC30H32N2O3
Molecular Weight468.60 g/mol
Exact Mass468.24
IUPAC Nameethyl 2-[1-[1-[(1R,2S)-2-methyl-1,2-dihydroacenaphthylen-1-yl]piperidin-4-yl]-2-oxo-3H-indol-3-yl]acetate
SMILESCCOC(=O)CC1C(=O)N(C2CCN([C@H]3c4cccc5cccc(c45)[C@@H]3C)CC2)c2ccccc21
InChIInChI=1S/C30H32N2O3/c1-3-35-27(33)18-25-23-10-4-5-13-26(23)32(30(25)34)21-14-16-31(17-15-21)29-19(2)22-11-6-8-20-9-7-12-24(29)28(20)22/h4-13,19,21,25,29H,3,14-18H2,1-2H3/t19-,25?,29+/m0/s1
InChIKeyIAAZSGVFDUUUTD-UDEDKQRVSA-N
XLogP5.55
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.60
LogP ≤ 55.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[1-[1-[(1R,2S)-2-methyl-1,2-dihydroacenaphthylen-1-yl]piperidin-4-yl]-2-oxo-3H-indol-3-yl]acetate?
The IUPAC name of ethyl 2-[1-[1-[(1R,2S)-2-methyl-1,2-dihydroacenaphthylen-1-yl]piperidin-4-yl]-2-oxo-3H-indol-3-yl]acetate (CID 118522188) is ethyl 2-[1-[1-[(1R,2S)-2-methyl-1,2-dihydroacenaphthylen-1-yl]piperidin-4-yl]-2-oxo-3H-indol-3-yl]acetate.
What is the SMILES notation for ethyl 2-[1-[1-[(1R,2S)-2-methyl-1,2-dihydroacenaphthylen-1-yl]piperidin-4-yl]-2-oxo-3H-indol-3-yl]acetate?
The canonical SMILES for ethyl 2-[1-[1-[(1R,2S)-2-methyl-1,2-dihydroacenaphthylen-1-yl]piperidin-4-yl]-2-oxo-3H-indol-3-yl]acetate is CCOC(=O)CC1C(=O)N(C2CCN([C@H]3c4cccc5cccc(c45)[C@@H]3C)CC2)c2ccccc21.
What is the InChIKey of ethyl 2-[1-[1-[(1R,2S)-2-methyl-1,2-dihydroacenaphthylen-1-yl]piperidin-4-yl]-2-oxo-3H-indol-3-yl]acetate?
The InChIKey is IAAZSGVFDUUUTD-UDEDKQRVSA-N. The full InChI is InChI=1S/C30H32N2O3/c1-3-35-27(33)18-25-23-10-4-5-13-26(23)32(30(25)34)21-14-16-31(17-15-21)29-19(2)22-11-6-8-20-9-7-12-24(29)28(20)22/h4-13,19,21,25,29H,3,14-18H2,1-2H3/t19-,25?,29+/m0/s1.
What are the key properties of ethyl 2-[1-[1-[(1R,2S)-2-methyl-1,2-dihydroacenaphthylen-1-yl]piperidin-4-yl]-2-oxo-3H-indol-3-yl]acetate?
ethyl 2-[1-[1-[(1R,2S)-2-methyl-1,2-dihydroacenaphthylen-1-yl]piperidin-4-yl]-2-oxo-3H-indol-3-yl]acetate has a molecular weight of 468.60 g/mol, XLogP of 5.55, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[1-[1-[(1R,2S)-2-methyl-1,2-dihydroacenaphthylen-1-yl]piperidin-4-yl]-2-oxo-3H-indol-3-yl]acetate is sourced from PubChem (CID 118522188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).