ethyl 4-[[(5S)-9-benzyl-5-carbamoyl-2-ethyl-5,6,7,8-tetrahydrocarbazol-3-yl]oxy]butanoate

C28H34N2O4 — CID 54399135

IUPACethyl 4-[[(5S)-9-benzyl-5-carbamoyl-2-ethyl-5,6,7,8-tetrahydrocarbazol-3-yl]oxy]butanoate
SMILESCCOC(=O)CCCOc1cc2c3c(n(Cc4ccccc4)c2cc1CC)CCC[C@@H]3C(N)=O
InChIInChI=1S/C28H34N2O4/c1-3-20-16-24-22(17-25(20)34-15-9-14-26(31)33-4-2)27-21(28(29)32)12-8-13-23(27)30(24)18-19-10-6-5-7-11-19/h5-7,10-11,16-17,21H,3-4,8-9,12-15,18H2,1-2H3,(H2,29,32)/t21-/m0/s1
InChIKeyVMDUREQZSKPGRA-NRFANRHFSA-N
MW462.59 g/mol
LogP4.88
Rot. Bonds10

About ethyl 4-[[(5S)-9-benzyl-5-carbamoyl-2-ethyl-5,6,7,8-tetrahydrocarbazol-3-yl]oxy]butanoate

ethyl 4-[[(5S)-9-benzyl-5-carbamoyl-2-ethyl-5,6,7,8-tetrahydrocarbazol-3-yl]oxy]butanoate (PubChem CID 54399135) has the molecular formula C28H34N2O4 and a molecular weight of 462.59 g/mol. Its IUPAC name is ethyl 4-[[(5S)-9-benzyl-5-carbamoyl-2-ethyl-5,6,7,8-tetrahydrocarbazol-3-yl]oxy]butanoate.

Molecular Properties

Compound Nameethyl 4-[[(5S)-9-benzyl-5-carbamoyl-2-ethyl-5,6,7,8-tetrahydrocarbazol-3-yl]oxy]butanoate
PubChem CID54399135
Molecular FormulaC28H34N2O4
Molecular Weight462.59 g/mol
Exact Mass462.25
IUPAC Nameethyl 4-[[(5S)-9-benzyl-5-carbamoyl-2-ethyl-5,6,7,8-tetrahydrocarbazol-3-yl]oxy]butanoate
SMILESCCOC(=O)CCCOc1cc2c3c(n(Cc4ccccc4)c2cc1CC)CCC[C@@H]3C(N)=O
InChIInChI=1S/C28H34N2O4/c1-3-20-16-24-22(17-25(20)34-15-9-14-26(31)33-4-2)27-21(28(29)32)12-8-13-23(27)30(24)18-19-10-6-5-7-11-19/h5-7,10-11,16-17,21H,3-4,8-9,12-15,18H2,1-2H3,(H2,29,32)/t21-/m0/s1
InChIKeyVMDUREQZSKPGRA-NRFANRHFSA-N
XLogP4.88
TPSA83.55 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.59
LogP ≤ 54.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze ethyl 4-[[(5S)-9-benzyl-5-carbamoyl-2-ethyl-5,6,7,8-tetrahydrocarbazol-3-yl]oxy]butanoate with MolForge

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Related Compounds

4-[[(5S)-9-benzyl-5-carbamoyl-2-ethyl-5,6,7,8-tetrahydrocarbazol-3-yl]oxy]butanoic acid
CID 54302405
4-[[9-benzyl-5-carbamoyl-2-(2-cyanoethyl)-5,6,7,8-tetrahydrocarbazol-3-yl]oxy]butanoic acid
CID 18671960
5-(2-aminoethoxy)-9-benzyl-7-methoxy-1,2,3,4-tetrahydrocarbazole-4-carboxamide
CID 22739132
sodium 2-[(9-benzyl-5-carbamoyl-2-methoxy-5,6,7,8-tetrahydrocarbazol-4-yl)oxy]acetate
CID 23676539
acetyl-[2-[(5-benzyl-10-carbamoyl-7,8,9,10-tetrahydro-6H-cyclohepta[b]indol-1-yl)oxy]acetyl]oxy-diethylazanium
CID 91018935
9-benzyl-5-methoxy-1,2,3,4-tetrahydrocarbazole-4-carboxylic acid
CID 22739584
methyl 2-[[5-carbamoyl-2-(5-cyanopentyl)-9-tetradecyl-5,6,7,8-tetrahydrocarbazol-3-yl]oxy]acetate
CID 22741206
methyl 2-[[10-carbamoyl-5-[(4-phenoxyphenyl)methyl]-7,8,9,10-tetrahydro-6H-cyclohepta[b]indol-1-yl]oxy]acetate
CID 91029478
2-[[10-carbamoyl-5-[(3-phenylphenyl)methyl]-7,8,9,10-tetrahydro-6H-cyclohepta[b]indol-1-yl]oxy]acetic acid
CID 10226991
1-[9-[(3-fluorophenyl)methyl]-1,2,3,4-tetrahydrocarbazol-4-yl]-4-phenylbutan-1-one
CID 165018573
ethyl 4-[1-benzyl-3-(2-methoxy-2-oxoethyl)-2-methylindol-5-yl]oxybutanoate
CID 10550211
methyl 2-[[10-carbamoyl-5-[(4-methoxyphenyl)methyl]-7,8,9,10-tetrahydro-6H-cyclohepta[b]indol-1-yl]oxy]acetate
CID 90866602

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[(5S)-9-benzyl-5-carbamoyl-2-ethyl-5,6,7,8-tetrahydrocarbazol-3-yl]oxy]butanoate?
The IUPAC name of ethyl 4-[[(5S)-9-benzyl-5-carbamoyl-2-ethyl-5,6,7,8-tetrahydrocarbazol-3-yl]oxy]butanoate (CID 54399135) is ethyl 4-[[(5S)-9-benzyl-5-carbamoyl-2-ethyl-5,6,7,8-tetrahydrocarbazol-3-yl]oxy]butanoate.
What is the SMILES notation for ethyl 4-[[(5S)-9-benzyl-5-carbamoyl-2-ethyl-5,6,7,8-tetrahydrocarbazol-3-yl]oxy]butanoate?
The canonical SMILES for ethyl 4-[[(5S)-9-benzyl-5-carbamoyl-2-ethyl-5,6,7,8-tetrahydrocarbazol-3-yl]oxy]butanoate is CCOC(=O)CCCOc1cc2c3c(n(Cc4ccccc4)c2cc1CC)CCC[C@@H]3C(N)=O.
What is the InChIKey of ethyl 4-[[(5S)-9-benzyl-5-carbamoyl-2-ethyl-5,6,7,8-tetrahydrocarbazol-3-yl]oxy]butanoate?
The InChIKey is VMDUREQZSKPGRA-NRFANRHFSA-N. The full InChI is InChI=1S/C28H34N2O4/c1-3-20-16-24-22(17-25(20)34-15-9-14-26(31)33-4-2)27-21(28(29)32)12-8-13-23(27)30(24)18-19-10-6-5-7-11-19/h5-7,10-11,16-17,21H,3-4,8-9,12-15,18H2,1-2H3,(H2,29,32)/t21-/m0/s1.
What are the key properties of ethyl 4-[[(5S)-9-benzyl-5-carbamoyl-2-ethyl-5,6,7,8-tetrahydrocarbazol-3-yl]oxy]butanoate?
ethyl 4-[[(5S)-9-benzyl-5-carbamoyl-2-ethyl-5,6,7,8-tetrahydrocarbazol-3-yl]oxy]butanoate has a molecular weight of 462.59 g/mol, XLogP of 4.88, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[(5S)-9-benzyl-5-carbamoyl-2-ethyl-5,6,7,8-tetrahydrocarbazol-3-yl]oxy]butanoate is sourced from PubChem (CID 54399135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).