2-[3-[methyl(phenyl)carbamoyl]-6-nitro-1,2,3,4-tetrahydrocarbazol-9-yl]acetic acid

C22H21N3O5 — CID 11575050

IUPAC2-[3-[methyl(phenyl)carbamoyl]-6-nitro-1,2,3,4-tetrahydrocarbazol-9-yl]acetic acid
SMILESCN(C(=O)C1CCc2c(c3cc([N+](=O)[O-])ccc3n2CC(=O)O)C1)c1ccccc1
InChIInChI=1S/C22H21N3O5/c1-23(15-5-3-2-4-6-15)22(28)14-7-9-19-17(11-14)18-12-16(25(29)30)8-10-20(18)24(19)13-21(26)27/h2-6,8,10,12,14H,7,9,11,13H2,1H3,(H,26,27)
InChIKeySQMHRUFJCFPVIU-UHFFFAOYSA-N
MW407.43 g/mol
LogP3.40
Rot. Bonds5

About 2-[3-[methyl(phenyl)carbamoyl]-6-nitro-1,2,3,4-tetrahydrocarbazol-9-yl]acetic acid

2-[3-[methyl(phenyl)carbamoyl]-6-nitro-1,2,3,4-tetrahydrocarbazol-9-yl]acetic acid (PubChem CID 11575050) has the molecular formula C22H21N3O5 and a molecular weight of 407.43 g/mol. Its IUPAC name is 2-[3-[methyl(phenyl)carbamoyl]-6-nitro-1,2,3,4-tetrahydrocarbazol-9-yl]acetic acid.

Molecular Properties

Compound Name2-[3-[methyl(phenyl)carbamoyl]-6-nitro-1,2,3,4-tetrahydrocarbazol-9-yl]acetic acid
PubChem CID11575050
Molecular FormulaC22H21N3O5
Molecular Weight407.43 g/mol
Exact Mass407.15
IUPAC Name2-[3-[methyl(phenyl)carbamoyl]-6-nitro-1,2,3,4-tetrahydrocarbazol-9-yl]acetic acid
SMILESCN(C(=O)C1CCc2c(c3cc([N+](=O)[O-])ccc3n2CC(=O)O)C1)c1ccccc1
InChIInChI=1S/C22H21N3O5/c1-23(15-5-3-2-4-6-15)22(28)14-7-9-19-17(11-14)18-12-16(25(29)30)8-10-20(18)24(19)13-21(26)27/h2-6,8,10,12,14H,7,9,11,13H2,1H3,(H,26,27)
InChIKeySQMHRUFJCFPVIU-UHFFFAOYSA-N
XLogP3.40
TPSA105.68 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.43
LogP ≤ 53.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[methyl(phenyl)carbamoyl]-6-nitro-1,2,3,4-tetrahydrocarbazol-9-yl]acetic acid?
The IUPAC name of 2-[3-[methyl(phenyl)carbamoyl]-6-nitro-1,2,3,4-tetrahydrocarbazol-9-yl]acetic acid (CID 11575050) is 2-[3-[methyl(phenyl)carbamoyl]-6-nitro-1,2,3,4-tetrahydrocarbazol-9-yl]acetic acid.
What is the SMILES notation for 2-[3-[methyl(phenyl)carbamoyl]-6-nitro-1,2,3,4-tetrahydrocarbazol-9-yl]acetic acid?
The canonical SMILES for 2-[3-[methyl(phenyl)carbamoyl]-6-nitro-1,2,3,4-tetrahydrocarbazol-9-yl]acetic acid is CN(C(=O)C1CCc2c(c3cc([N+](=O)[O-])ccc3n2CC(=O)O)C1)c1ccccc1.
What is the InChIKey of 2-[3-[methyl(phenyl)carbamoyl]-6-nitro-1,2,3,4-tetrahydrocarbazol-9-yl]acetic acid?
The InChIKey is SQMHRUFJCFPVIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N3O5/c1-23(15-5-3-2-4-6-15)22(28)14-7-9-19-17(11-14)18-12-16(25(29)30)8-10-20(18)24(19)13-21(26)27/h2-6,8,10,12,14H,7,9,11,13H2,1H3,(H,26,27).
What are the key properties of 2-[3-[methyl(phenyl)carbamoyl]-6-nitro-1,2,3,4-tetrahydrocarbazol-9-yl]acetic acid?
2-[3-[methyl(phenyl)carbamoyl]-6-nitro-1,2,3,4-tetrahydrocarbazol-9-yl]acetic acid has a molecular weight of 407.43 g/mol, XLogP of 3.40, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[methyl(phenyl)carbamoyl]-6-nitro-1,2,3,4-tetrahydrocarbazol-9-yl]acetic acid is sourced from PubChem (CID 11575050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).