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

C27H29N3O4 — CID 18671960

IUPAC4-[[9-benzyl-5-carbamoyl-2-(2-cyanoethyl)-5,6,7,8-tetrahydrocarbazol-3-yl]oxy]butanoic acid
SMILESN#CCCc1cc2c(cc1OCCCC(=O)O)c1c(n2Cc2ccccc2)CCCC1C(N)=O
InChIInChI=1S/C27H29N3O4/c28-13-5-9-19-15-23-21(16-24(19)34-14-6-12-25(31)32)26-20(27(29)33)10-4-11-22(26)30(23)17-18-7-2-1-3-8-18/h1-3,7-8,15-16,20H,4-6,9-12,14,17H2,(H2,29,33)(H,31,32)
InChIKeyPHLMLOIEAYWBBX-UHFFFAOYSA-N
MW459.55 g/mol
LogP4.29
Rot. Bonds10

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

4-[[9-benzyl-5-carbamoyl-2-(2-cyanoethyl)-5,6,7,8-tetrahydrocarbazol-3-yl]oxy]butanoic acid (PubChem CID 18671960) has the molecular formula C27H29N3O4 and a molecular weight of 459.55 g/mol. Its IUPAC name is 4-[[9-benzyl-5-carbamoyl-2-(2-cyanoethyl)-5,6,7,8-tetrahydrocarbazol-3-yl]oxy]butanoic acid.

Molecular Properties

Compound Name4-[[9-benzyl-5-carbamoyl-2-(2-cyanoethyl)-5,6,7,8-tetrahydrocarbazol-3-yl]oxy]butanoic acid
PubChem CID18671960
Molecular FormulaC27H29N3O4
Molecular Weight459.55 g/mol
Exact Mass459.22
IUPAC Name4-[[9-benzyl-5-carbamoyl-2-(2-cyanoethyl)-5,6,7,8-tetrahydrocarbazol-3-yl]oxy]butanoic acid
SMILESN#CCCc1cc2c(cc1OCCCC(=O)O)c1c(n2Cc2ccccc2)CCCC1C(N)=O
InChIInChI=1S/C27H29N3O4/c28-13-5-9-19-15-23-21(16-24(19)34-14-6-12-25(31)32)26-20(27(29)33)10-4-11-22(26)30(23)17-18-7-2-1-3-8-18/h1-3,7-8,15-16,20H,4-6,9-12,14,17H2,(H2,29,33)(H,31,32)
InChIKeyPHLMLOIEAYWBBX-UHFFFAOYSA-N
XLogP4.29
TPSA118.34 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.55
LogP ≤ 54.29
H-Bond Donors ≤ 52
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'}

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Frequently Asked Questions

What is the IUPAC name of 4-[[9-benzyl-5-carbamoyl-2-(2-cyanoethyl)-5,6,7,8-tetrahydrocarbazol-3-yl]oxy]butanoic acid?
The IUPAC name of 4-[[9-benzyl-5-carbamoyl-2-(2-cyanoethyl)-5,6,7,8-tetrahydrocarbazol-3-yl]oxy]butanoic acid (CID 18671960) is 4-[[9-benzyl-5-carbamoyl-2-(2-cyanoethyl)-5,6,7,8-tetrahydrocarbazol-3-yl]oxy]butanoic acid.
What is the SMILES notation for 4-[[9-benzyl-5-carbamoyl-2-(2-cyanoethyl)-5,6,7,8-tetrahydrocarbazol-3-yl]oxy]butanoic acid?
The canonical SMILES for 4-[[9-benzyl-5-carbamoyl-2-(2-cyanoethyl)-5,6,7,8-tetrahydrocarbazol-3-yl]oxy]butanoic acid is N#CCCc1cc2c(cc1OCCCC(=O)O)c1c(n2Cc2ccccc2)CCCC1C(N)=O.
What is the InChIKey of 4-[[9-benzyl-5-carbamoyl-2-(2-cyanoethyl)-5,6,7,8-tetrahydrocarbazol-3-yl]oxy]butanoic acid?
The InChIKey is PHLMLOIEAYWBBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29N3O4/c28-13-5-9-19-15-23-21(16-24(19)34-14-6-12-25(31)32)26-20(27(29)33)10-4-11-22(26)30(23)17-18-7-2-1-3-8-18/h1-3,7-8,15-16,20H,4-6,9-12,14,17H2,(H2,29,33)(H,31,32).
What are the key properties of 4-[[9-benzyl-5-carbamoyl-2-(2-cyanoethyl)-5,6,7,8-tetrahydrocarbazol-3-yl]oxy]butanoic acid?
4-[[9-benzyl-5-carbamoyl-2-(2-cyanoethyl)-5,6,7,8-tetrahydrocarbazol-3-yl]oxy]butanoic acid has a molecular weight of 459.55 g/mol, XLogP of 4.29, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[9-benzyl-5-carbamoyl-2-(2-cyanoethyl)-5,6,7,8-tetrahydrocarbazol-3-yl]oxy]butanoic acid is sourced from PubChem (CID 18671960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).