2-[(9-benzyl-5-carbamoyl-4b,5,6,7,8,8a-hexahydrocarbazol-3-yl)oxymethyl]benzoic acid

C28H28N2O4 — CID 10139191

IUPAC2-[(9-benzyl-5-carbamoyl-4b,5,6,7,8,8a-hexahydrocarbazol-3-yl)oxymethyl]benzoic acid
SMILESNC(=O)C1CCCC2C1c1cc(OCc3ccccc3C(=O)O)ccc1N2Cc1ccccc1
InChIInChI=1S/C28H28N2O4/c29-27(31)22-11-6-12-25-26(22)23-15-20(34-17-19-9-4-5-10-21(19)28(32)33)13-14-24(23)30(25)16-18-7-2-1-3-8-18/h1-5,7-10,13-15,22,25-26H,6,11-12,16-17H2,(H2,29,31)(H,32,33)
InChIKeyYCGWRUVGMXUVPJ-UHFFFAOYSA-N
MW456.54 g/mol
LogP4.72
Rot. Bonds7

About 2-[(9-benzyl-5-carbamoyl-4b,5,6,7,8,8a-hexahydrocarbazol-3-yl)oxymethyl]benzoic acid

2-[(9-benzyl-5-carbamoyl-4b,5,6,7,8,8a-hexahydrocarbazol-3-yl)oxymethyl]benzoic acid (PubChem CID 10139191) has the molecular formula C28H28N2O4 and a molecular weight of 456.54 g/mol. Its IUPAC name is 2-[(9-benzyl-5-carbamoyl-4b,5,6,7,8,8a-hexahydrocarbazol-3-yl)oxymethyl]benzoic acid.

Molecular Properties

Compound Name2-[(9-benzyl-5-carbamoyl-4b,5,6,7,8,8a-hexahydrocarbazol-3-yl)oxymethyl]benzoic acid
PubChem CID10139191
Molecular FormulaC28H28N2O4
Molecular Weight456.54 g/mol
Exact Mass456.20
IUPAC Name2-[(9-benzyl-5-carbamoyl-4b,5,6,7,8,8a-hexahydrocarbazol-3-yl)oxymethyl]benzoic acid
SMILESNC(=O)C1CCCC2C1c1cc(OCc3ccccc3C(=O)O)ccc1N2Cc1ccccc1
InChIInChI=1S/C28H28N2O4/c29-27(31)22-11-6-12-25-26(22)23-15-20(34-17-19-9-4-5-10-21(19)28(32)33)13-14-24(23)30(25)16-18-7-2-1-3-8-18/h1-5,7-10,13-15,22,25-26H,6,11-12,16-17H2,(H2,29,31)(H,32,33)
InChIKeyYCGWRUVGMXUVPJ-UHFFFAOYSA-N
XLogP4.72
TPSA92.86 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.54
LogP ≤ 54.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Related Compounds

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CID 43473200
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CID 10623063
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CID 21269133
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CID 58347900
ethane;2-[(3-hydroxyphenoxy)methyl]benzoic acid
CID 91444077
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CID 78774462
acetic acid;2-(phenoxymethyl)benzoic acid
CID 154809758
2-[(3-bromo-4-fluorophenoxy)methyl]benzoic acid
CID 83233799
2-[(4-bromo-3,5-dimethylphenoxy)methyl]benzoic acid
CID 22687325
2-[(6-methyl-3-pyridinyl)oxymethyl]benzoic acid
CID 62073745
(E)-3-(4-benzyl-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl)-2-cyanoprop-2-enoic acid
CID 46847003
2-[[4-(2-ethoxy-2-oxoethyl)phenoxy]methyl]benzoic acid
CID 154194947

Frequently Asked Questions

What is the IUPAC name of 2-[(9-benzyl-5-carbamoyl-4b,5,6,7,8,8a-hexahydrocarbazol-3-yl)oxymethyl]benzoic acid?
The IUPAC name of 2-[(9-benzyl-5-carbamoyl-4b,5,6,7,8,8a-hexahydrocarbazol-3-yl)oxymethyl]benzoic acid (CID 10139191) is 2-[(9-benzyl-5-carbamoyl-4b,5,6,7,8,8a-hexahydrocarbazol-3-yl)oxymethyl]benzoic acid.
What is the SMILES notation for 2-[(9-benzyl-5-carbamoyl-4b,5,6,7,8,8a-hexahydrocarbazol-3-yl)oxymethyl]benzoic acid?
The canonical SMILES for 2-[(9-benzyl-5-carbamoyl-4b,5,6,7,8,8a-hexahydrocarbazol-3-yl)oxymethyl]benzoic acid is NC(=O)C1CCCC2C1c1cc(OCc3ccccc3C(=O)O)ccc1N2Cc1ccccc1.
What is the InChIKey of 2-[(9-benzyl-5-carbamoyl-4b,5,6,7,8,8a-hexahydrocarbazol-3-yl)oxymethyl]benzoic acid?
The InChIKey is YCGWRUVGMXUVPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28N2O4/c29-27(31)22-11-6-12-25-26(22)23-15-20(34-17-19-9-4-5-10-21(19)28(32)33)13-14-24(23)30(25)16-18-7-2-1-3-8-18/h1-5,7-10,13-15,22,25-26H,6,11-12,16-17H2,(H2,29,31)(H,32,33).
What are the key properties of 2-[(9-benzyl-5-carbamoyl-4b,5,6,7,8,8a-hexahydrocarbazol-3-yl)oxymethyl]benzoic acid?
2-[(9-benzyl-5-carbamoyl-4b,5,6,7,8,8a-hexahydrocarbazol-3-yl)oxymethyl]benzoic acid has a molecular weight of 456.54 g/mol, XLogP of 4.72, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(9-benzyl-5-carbamoyl-4b,5,6,7,8,8a-hexahydrocarbazol-3-yl)oxymethyl]benzoic acid is sourced from PubChem (CID 10139191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).