2-[3-[(5-chloro-2-methoxyphenyl)carbamoyl]-1,2,3,4-tetrahydrocarbazol-9-yl]acetic acid

C22H21ClN2O4 — CID 67358490

IUPAC2-[3-[(5-chloro-2-methoxyphenyl)carbamoyl]-1,2,3,4-tetrahydrocarbazol-9-yl]acetic acid
SMILESCOc1ccc(Cl)cc1NC(=O)C1CCc2c(c3ccccc3n2CC(=O)O)C1
InChIInChI=1S/C22H21ClN2O4/c1-29-20-9-7-14(23)11-17(20)24-22(28)13-6-8-19-16(10-13)15-4-2-3-5-18(15)25(19)12-21(26)27/h2-5,7,9,11,13H,6,8,10,12H2,1H3,(H,24,28)(H,26,27)
InChIKeyCPYRTFFKVCPLSN-UHFFFAOYSA-N
MW412.87 g/mol
LogP4.13
Rot. Bonds5

About 2-[3-[(5-chloro-2-methoxyphenyl)carbamoyl]-1,2,3,4-tetrahydrocarbazol-9-yl]acetic acid

2-[3-[(5-chloro-2-methoxyphenyl)carbamoyl]-1,2,3,4-tetrahydrocarbazol-9-yl]acetic acid (PubChem CID 67358490) has the molecular formula C22H21ClN2O4 and a molecular weight of 412.87 g/mol. Its IUPAC name is 2-[3-[(5-chloro-2-methoxyphenyl)carbamoyl]-1,2,3,4-tetrahydrocarbazol-9-yl]acetic acid.

Molecular Properties

Compound Name2-[3-[(5-chloro-2-methoxyphenyl)carbamoyl]-1,2,3,4-tetrahydrocarbazol-9-yl]acetic acid
PubChem CID67358490
Molecular FormulaC22H21ClN2O4
Molecular Weight412.87 g/mol
Exact Mass412.12
IUPAC Name2-[3-[(5-chloro-2-methoxyphenyl)carbamoyl]-1,2,3,4-tetrahydrocarbazol-9-yl]acetic acid
SMILESCOc1ccc(Cl)cc1NC(=O)C1CCc2c(c3ccccc3n2CC(=O)O)C1
InChIInChI=1S/C22H21ClN2O4/c1-29-20-9-7-14(23)11-17(20)24-22(28)13-6-8-19-16(10-13)15-4-2-3-5-18(15)25(19)12-21(26)27/h2-5,7,9,11,13H,6,8,10,12H2,1H3,(H,24,28)(H,26,27)
InChIKeyCPYRTFFKVCPLSN-UHFFFAOYSA-N
XLogP4.13
TPSA80.56 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.87
LogP ≤ 54.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-(5-chloro-2-methoxyphenyl)-1-phenylpiperidine-4-carboxamide
CID 17152311
N-(5-chloro-2-methoxyphenyl)-2-(2-methyl-9-oxoacridin-10-yl)acetamide
CID 22330285
N-(5-chloro-2-methoxyphenyl)-1-methylpiperidine-4-carboxamide
CID 95968068
N-(5-chloro-2-methoxyphenyl)-6-fluoro-2,3,4,9-tetrahydro-1H-carbazole-3-carboxamide
CID 113203782
N-(5-chloro-2-methoxyphenyl)-2-(1-ethyl-2,4-dioxoquinazolin-3-yl)acetamide
CID 6617080
2-[(3R)-3-benzamido-1,2,3,4-tetrahydrocarbazol-9-yl]acetic acid
CID 66812101
6-[(5-chloro-2-methoxyphenyl)carbamoyl]-3,4-dimethylcyclohex-3-ene-1-carboxylic acid
CID 6469206
(3S)-N-(5-chloro-2-methoxyphenyl)-5-oxo-1-(2-phenylethyl)pyrrolidine-3-carboxamide
CID 26094799
(2R)-N-(5-chloro-2-methoxyphenyl)-5-oxopyrrolidine-2-carboxamide
CID 95271416
N-(5-chloro-2-methoxyphenyl)-1-[(2-fluorophenyl)methyl]piperidine-4-carboxamide
CID 45007817
9-[2-(furan-2-ylmethylamino)-2-oxoethyl]-N-[(2-methoxyphenyl)methyl]-1,2,3,4-tetrahydrocarbazole-3-carboxamide
CID 164781527
4-N-(5-chloro-2-methoxyphenyl)-1-N-propylcyclohexane-1,4-dicarboxamide
CID 109144380

Frequently Asked Questions

What is the IUPAC name of 2-[3-[(5-chloro-2-methoxyphenyl)carbamoyl]-1,2,3,4-tetrahydrocarbazol-9-yl]acetic acid?
The IUPAC name of 2-[3-[(5-chloro-2-methoxyphenyl)carbamoyl]-1,2,3,4-tetrahydrocarbazol-9-yl]acetic acid (CID 67358490) is 2-[3-[(5-chloro-2-methoxyphenyl)carbamoyl]-1,2,3,4-tetrahydrocarbazol-9-yl]acetic acid.
What is the SMILES notation for 2-[3-[(5-chloro-2-methoxyphenyl)carbamoyl]-1,2,3,4-tetrahydrocarbazol-9-yl]acetic acid?
The canonical SMILES for 2-[3-[(5-chloro-2-methoxyphenyl)carbamoyl]-1,2,3,4-tetrahydrocarbazol-9-yl]acetic acid is COc1ccc(Cl)cc1NC(=O)C1CCc2c(c3ccccc3n2CC(=O)O)C1.
What is the InChIKey of 2-[3-[(5-chloro-2-methoxyphenyl)carbamoyl]-1,2,3,4-tetrahydrocarbazol-9-yl]acetic acid?
The InChIKey is CPYRTFFKVCPLSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21ClN2O4/c1-29-20-9-7-14(23)11-17(20)24-22(28)13-6-8-19-16(10-13)15-4-2-3-5-18(15)25(19)12-21(26)27/h2-5,7,9,11,13H,6,8,10,12H2,1H3,(H,24,28)(H,26,27).
What are the key properties of 2-[3-[(5-chloro-2-methoxyphenyl)carbamoyl]-1,2,3,4-tetrahydrocarbazol-9-yl]acetic acid?
2-[3-[(5-chloro-2-methoxyphenyl)carbamoyl]-1,2,3,4-tetrahydrocarbazol-9-yl]acetic acid has a molecular weight of 412.87 g/mol, XLogP of 4.13, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[(5-chloro-2-methoxyphenyl)carbamoyl]-1,2,3,4-tetrahydrocarbazol-9-yl]acetic acid is sourced from PubChem (CID 67358490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).