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

C26H30N2O4 — CID 54302405

IUPAC4-[[(5S)-9-benzyl-5-carbamoyl-2-ethyl-5,6,7,8-tetrahydrocarbazol-3-yl]oxy]butanoic acid
SMILESCCc1cc2c(cc1OCCCC(=O)O)c1c(n2Cc2ccccc2)CCC[C@@H]1C(N)=O
InChIInChI=1S/C26H30N2O4/c1-2-18-14-22-20(15-23(18)32-13-7-12-24(29)30)25-19(26(27)31)10-6-11-21(25)28(22)16-17-8-4-3-5-9-17/h3-5,8-9,14-15,19H,2,6-7,10-13,16H2,1H3,(H2,27,31)(H,29,30)/t19-/m0/s1
InChIKeySFDXDSDKMGTHOJ-IBGZPJMESA-N
MW434.54 g/mol
LogP4.40
Rot. Bonds9

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

4-[[(5S)-9-benzyl-5-carbamoyl-2-ethyl-5,6,7,8-tetrahydrocarbazol-3-yl]oxy]butanoic acid (PubChem CID 54302405) has the molecular formula C26H30N2O4 and a molecular weight of 434.54 g/mol. Its IUPAC name is 4-[[(5S)-9-benzyl-5-carbamoyl-2-ethyl-5,6,7,8-tetrahydrocarbazol-3-yl]oxy]butanoic acid.

Molecular Properties

Compound Name4-[[(5S)-9-benzyl-5-carbamoyl-2-ethyl-5,6,7,8-tetrahydrocarbazol-3-yl]oxy]butanoic acid
PubChem CID54302405
Molecular FormulaC26H30N2O4
Molecular Weight434.54 g/mol
Exact Mass434.22
IUPAC Name4-[[(5S)-9-benzyl-5-carbamoyl-2-ethyl-5,6,7,8-tetrahydrocarbazol-3-yl]oxy]butanoic acid
SMILESCCc1cc2c(cc1OCCCC(=O)O)c1c(n2Cc2ccccc2)CCC[C@@H]1C(N)=O
InChIInChI=1S/C26H30N2O4/c1-2-18-14-22-20(15-23(18)32-13-7-12-24(29)30)25-19(26(27)31)10-6-11-21(25)28(22)16-17-8-4-3-5-9-17/h3-5,8-9,14-15,19H,2,6-7,10-13,16H2,1H3,(H2,27,31)(H,29,30)/t19-/m0/s1
InChIKeySFDXDSDKMGTHOJ-IBGZPJMESA-N
XLogP4.40
TPSA94.55 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.54
LogP ≤ 54.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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

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Related Compounds

ethyl 4-[[(5S)-9-benzyl-5-carbamoyl-2-ethyl-5,6,7,8-tetrahydrocarbazol-3-yl]oxy]butanoate
CID 54399135
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
2-[[10-carbamoyl-5-[(3-phenylphenyl)methyl]-7,8,9,10-tetrahydro-6H-cyclohepta[b]indol-1-yl]oxy]acetic acid
CID 10226991
acetyl-[2-[(5-benzyl-10-carbamoyl-7,8,9,10-tetrahydro-6H-cyclohepta[b]indol-1-yl)oxy]acetyl]oxy-diethylazanium
CID 91018935
4-(1-benzyl-2-oxoquinolin-4-yl)oxybutanoic acid
CID 53212411
2-[[10-carbamoyl-5-[(4-iodophenyl)methyl]-7,8,9,10-tetrahydro-6H-cyclohepta[b]indol-1-yl]oxy]acetic acid
CID 10279540
2-[[10-carbamoyl-5-[(4-carbamoylphenyl)methyl]-7,8,9,10-tetrahydro-6H-cyclohepta[b]indol-1-yl]oxy]acetic acid
CID 10181415
9-benzyl-5-methoxy-1,2,3,4-tetrahydrocarbazole-4-carboxylic acid
CID 22739584
1-[9-[(3-fluorophenyl)methyl]-1,2,3,4-tetrahydrocarbazol-4-yl]-4-phenylbutan-1-one
CID 165018573
methyl 2-[[5-carbamoyl-2-(5-cyanopentyl)-9-tetradecyl-5,6,7,8-tetrahydrocarbazol-3-yl]oxy]acetate
CID 22741206

Frequently Asked Questions

What is the IUPAC name of 4-[[(5S)-9-benzyl-5-carbamoyl-2-ethyl-5,6,7,8-tetrahydrocarbazol-3-yl]oxy]butanoic acid?
The IUPAC name of 4-[[(5S)-9-benzyl-5-carbamoyl-2-ethyl-5,6,7,8-tetrahydrocarbazol-3-yl]oxy]butanoic acid (CID 54302405) is 4-[[(5S)-9-benzyl-5-carbamoyl-2-ethyl-5,6,7,8-tetrahydrocarbazol-3-yl]oxy]butanoic acid.
What is the SMILES notation for 4-[[(5S)-9-benzyl-5-carbamoyl-2-ethyl-5,6,7,8-tetrahydrocarbazol-3-yl]oxy]butanoic acid?
The canonical SMILES for 4-[[(5S)-9-benzyl-5-carbamoyl-2-ethyl-5,6,7,8-tetrahydrocarbazol-3-yl]oxy]butanoic acid is CCc1cc2c(cc1OCCCC(=O)O)c1c(n2Cc2ccccc2)CCC[C@@H]1C(N)=O.
What is the InChIKey of 4-[[(5S)-9-benzyl-5-carbamoyl-2-ethyl-5,6,7,8-tetrahydrocarbazol-3-yl]oxy]butanoic acid?
The InChIKey is SFDXDSDKMGTHOJ-IBGZPJMESA-N. The full InChI is InChI=1S/C26H30N2O4/c1-2-18-14-22-20(15-23(18)32-13-7-12-24(29)30)25-19(26(27)31)10-6-11-21(25)28(22)16-17-8-4-3-5-9-17/h3-5,8-9,14-15,19H,2,6-7,10-13,16H2,1H3,(H2,27,31)(H,29,30)/t19-/m0/s1.
What are the key properties of 4-[[(5S)-9-benzyl-5-carbamoyl-2-ethyl-5,6,7,8-tetrahydrocarbazol-3-yl]oxy]butanoic acid?
4-[[(5S)-9-benzyl-5-carbamoyl-2-ethyl-5,6,7,8-tetrahydrocarbazol-3-yl]oxy]butanoic acid has a molecular weight of 434.54 g/mol, XLogP of 4.40, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(5S)-9-benzyl-5-carbamoyl-2-ethyl-5,6,7,8-tetrahydrocarbazol-3-yl]oxy]butanoic acid is sourced from PubChem (CID 54302405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).