2-[[2-[methyl(6,7,8,9-tetrahydro-5H-carbazole-3-carbonyl)amino]acetyl]amino]benzoic acid

C23H23N3O4 — CID 45341046

IUPAC2-[[2-[methyl(6,7,8,9-tetrahydro-5H-carbazole-3-carbonyl)amino]acetyl]amino]benzoic acid
SMILESCN(CC(=O)Nc1ccccc1C(=O)O)C(=O)c1ccc2[nH]c3c(c2c1)CCCC3
InChIInChI=1S/C23H23N3O4/c1-26(13-21(27)25-19-9-5-3-7-16(19)23(29)30)22(28)14-10-11-20-17(12-14)15-6-2-4-8-18(15)24-20/h3,5,7,9-12,24H,2,4,6,8,13H2,1H3,(H,25,27)(H,29,30)
InChIKeyXIICZCGAQWONPH-UHFFFAOYSA-N
MW405.45 g/mol
LogP3.46
Rot. Bonds5

About 2-[[2-[methyl(6,7,8,9-tetrahydro-5H-carbazole-3-carbonyl)amino]acetyl]amino]benzoic acid

2-[[2-[methyl(6,7,8,9-tetrahydro-5H-carbazole-3-carbonyl)amino]acetyl]amino]benzoic acid (PubChem CID 45341046) has the molecular formula C23H23N3O4 and a molecular weight of 405.45 g/mol. Its IUPAC name is 2-[[2-[methyl(6,7,8,9-tetrahydro-5H-carbazole-3-carbonyl)amino]acetyl]amino]benzoic acid.

Molecular Properties

Compound Name2-[[2-[methyl(6,7,8,9-tetrahydro-5H-carbazole-3-carbonyl)amino]acetyl]amino]benzoic acid
PubChem CID45341046
Molecular FormulaC23H23N3O4
Molecular Weight405.45 g/mol
Exact Mass405.17
IUPAC Name2-[[2-[methyl(6,7,8,9-tetrahydro-5H-carbazole-3-carbonyl)amino]acetyl]amino]benzoic acid
SMILESCN(CC(=O)Nc1ccccc1C(=O)O)C(=O)c1ccc2[nH]c3c(c2c1)CCCC3
InChIInChI=1S/C23H23N3O4/c1-26(13-21(27)25-19-9-5-3-7-16(19)23(29)30)22(28)14-10-11-20-17(12-14)15-6-2-4-8-18(15)24-20/h3,5,7,9-12,24H,2,4,6,8,13H2,1H3,(H,25,27)(H,29,30)
InChIKeyXIICZCGAQWONPH-UHFFFAOYSA-N
XLogP3.46
TPSA102.50 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.45
LogP ≤ 53.46
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[2-(dimethylamino)-2-phenylethyl]-6,7,8,9-tetrahydro-5H-carbazole-3-carboxamide
CID 3953863
N-methyl-N-(pyridin-4-ylmethyl)-6,7,8,9-tetrahydro-5H-carbazole-3-carboxamide
CID 71942745
N-(2-anilino-2-oxoethyl)-N,2,3-trimethyl-1H-indole-5-carboxamide
CID 46823002
(6R)-N,6-dimethyl-N-[2-(4-methylanilino)-2-oxoethyl]-6,7,8,9-tetrahydro-5H-carbazole-3-carboxamide
CID 27226950
[2-(2-butan-2-ylanilino)-2-oxoethyl] 6,7,8,9-tetrahydro-5H-carbazole-3-carboxylate
CID 3400316
[2-(benzylamino)-2-oxoethyl] 6,7,8,9-tetrahydro-5H-carbazole-3-carboxylate
CID 55321421
N-[2-(3-chloroanilino)-2-oxoethyl]-N-methyl-6,7,8,9-tetrahydro-5H-carbazole-1-carboxamide
CID 33290510
2-oxo-2-(6,7,8,9-tetrahydro-5H-carbazol-3-yl)acetic acid
CID 117359601
2-[[2-[benzoyl(methyl)amino]acetyl]amino]-N-(1-phenylethyl)benzamide
CID 42949097
N-methyl-N-[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl]-2,3-dihydro-1H-indene-5-carboxamide
CID 9011415
N,3,4-trimethyl-N-[2-(2-methylsulfanylanilino)-2-oxoethyl]benzamide
CID 9417071
N-pentan-3-yl-6,7,8,9-tetrahydro-5H-carbazole-3-carboxamide
CID 46560236

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[methyl(6,7,8,9-tetrahydro-5H-carbazole-3-carbonyl)amino]acetyl]amino]benzoic acid?
The IUPAC name of 2-[[2-[methyl(6,7,8,9-tetrahydro-5H-carbazole-3-carbonyl)amino]acetyl]amino]benzoic acid (CID 45341046) is 2-[[2-[methyl(6,7,8,9-tetrahydro-5H-carbazole-3-carbonyl)amino]acetyl]amino]benzoic acid.
What is the SMILES notation for 2-[[2-[methyl(6,7,8,9-tetrahydro-5H-carbazole-3-carbonyl)amino]acetyl]amino]benzoic acid?
The canonical SMILES for 2-[[2-[methyl(6,7,8,9-tetrahydro-5H-carbazole-3-carbonyl)amino]acetyl]amino]benzoic acid is CN(CC(=O)Nc1ccccc1C(=O)O)C(=O)c1ccc2[nH]c3c(c2c1)CCCC3.
What is the InChIKey of 2-[[2-[methyl(6,7,8,9-tetrahydro-5H-carbazole-3-carbonyl)amino]acetyl]amino]benzoic acid?
The InChIKey is XIICZCGAQWONPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23N3O4/c1-26(13-21(27)25-19-9-5-3-7-16(19)23(29)30)22(28)14-10-11-20-17(12-14)15-6-2-4-8-18(15)24-20/h3,5,7,9-12,24H,2,4,6,8,13H2,1H3,(H,25,27)(H,29,30).
What are the key properties of 2-[[2-[methyl(6,7,8,9-tetrahydro-5H-carbazole-3-carbonyl)amino]acetyl]amino]benzoic acid?
2-[[2-[methyl(6,7,8,9-tetrahydro-5H-carbazole-3-carbonyl)amino]acetyl]amino]benzoic acid has a molecular weight of 405.45 g/mol, XLogP of 3.46, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[methyl(6,7,8,9-tetrahydro-5H-carbazole-3-carbonyl)amino]acetyl]amino]benzoic acid is sourced from PubChem (CID 45341046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).