ethyl 4-[(6,9-dimethyl-1,2,3,4-tetrahydrocarbazol-1-yl)amino]benzoate

C23H26N2O2 — CID 6622594

IUPACethyl 4-[(6,9-dimethyl-1,2,3,4-tetrahydrocarbazol-1-yl)amino]benzoate
SMILESCCOC(=O)c1ccc(NC2CCCc3c2n(C)c2ccc(C)cc32)cc1
InChIInChI=1S/C23H26N2O2/c1-4-27-23(26)16-9-11-17(12-10-16)24-20-7-5-6-18-19-14-15(2)8-13-21(19)25(3)22(18)20/h8-14,20,24H,4-7H2,1-3H3
InChIKeyDLXRHWIFSHGYFS-UHFFFAOYSA-N
MW362.47 g/mol
LogP5.15
Rot. Bonds4

About ethyl 4-[(6,9-dimethyl-1,2,3,4-tetrahydrocarbazol-1-yl)amino]benzoate

ethyl 4-[(6,9-dimethyl-1,2,3,4-tetrahydrocarbazol-1-yl)amino]benzoate (PubChem CID 6622594) has the molecular formula C23H26N2O2 and a molecular weight of 362.47 g/mol. Its IUPAC name is ethyl 4-[(6,9-dimethyl-1,2,3,4-tetrahydrocarbazol-1-yl)amino]benzoate.

Molecular Properties

Compound Nameethyl 4-[(6,9-dimethyl-1,2,3,4-tetrahydrocarbazol-1-yl)amino]benzoate
PubChem CID6622594
Molecular FormulaC23H26N2O2
Molecular Weight362.47 g/mol
Exact Mass362.20
IUPAC Nameethyl 4-[(6,9-dimethyl-1,2,3,4-tetrahydrocarbazol-1-yl)amino]benzoate
SMILESCCOC(=O)c1ccc(NC2CCCc3c2n(C)c2ccc(C)cc32)cc1
InChIInChI=1S/C23H26N2O2/c1-4-27-23(26)16-9-11-17(12-10-16)24-20-7-5-6-18-19-14-15(2)8-13-21(19)25(3)22(18)20/h8-14,20,24H,4-7H2,1-3H3
InChIKeyDLXRHWIFSHGYFS-UHFFFAOYSA-N
XLogP5.15
TPSA43.26 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500362.47
LogP ≤ 55.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze ethyl 4-[(6,9-dimethyl-1,2,3,4-tetrahydrocarbazol-1-yl)amino]benzoate with MolForge

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Related Compounds

Carmoxirole
CID 57364
methyl 1H-indole-5-carboxylate
CID 2737635
Methyl Carbazole-3-Carboxylate
CID 504069
Indocate
CID 65776
1-benzyl-2,3-dimethyl-1H-indole-5-carboxylic acid
CID 563822
Amindocate
CID 178144
Tipindole
CID 65595
(3-Carbamimidoylphenyl)methyl 1-[(3-carbamimidoylphenyl)methyl]indole-2-carboxylate
CID 446979
Methyl 4-[(4-methyl-1-oxo-2,3,4,9-tetrahydropyrido[3,4-b]indole-6-carbonyl)amino]benzoate
CID 44143523
4'-[(2,3-Dimethyl-5-{[(1s)-1-Phenylpropyl]carbamoyl}-1h-Indol-1-Yl)methyl]biphenyl-2-Carboxylic Acid
CID 44543661
4''-((2,3-dimethyl-5-(1-phenylpropylcarbamoyl)-1H-indol-1-yl)methyl)biphenyl-2-carboxylic acid
CID 46233002
(R)-4'-((2,3-dimethyl-5-(1-phenylpropylcarbamoyl)-1H-indol-1-yl)methyl)biphenyl-2-carboxylic acid
CID 71074396

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[(6,9-dimethyl-1,2,3,4-tetrahydrocarbazol-1-yl)amino]benzoate?
The IUPAC name of ethyl 4-[(6,9-dimethyl-1,2,3,4-tetrahydrocarbazol-1-yl)amino]benzoate (CID 6622594) is ethyl 4-[(6,9-dimethyl-1,2,3,4-tetrahydrocarbazol-1-yl)amino]benzoate.
What is the SMILES notation for ethyl 4-[(6,9-dimethyl-1,2,3,4-tetrahydrocarbazol-1-yl)amino]benzoate?
The canonical SMILES for ethyl 4-[(6,9-dimethyl-1,2,3,4-tetrahydrocarbazol-1-yl)amino]benzoate is CCOC(=O)c1ccc(NC2CCCc3c2n(C)c2ccc(C)cc32)cc1.
What is the InChIKey of ethyl 4-[(6,9-dimethyl-1,2,3,4-tetrahydrocarbazol-1-yl)amino]benzoate?
The InChIKey is DLXRHWIFSHGYFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N2O2/c1-4-27-23(26)16-9-11-17(12-10-16)24-20-7-5-6-18-19-14-15(2)8-13-21(19)25(3)22(18)20/h8-14,20,24H,4-7H2,1-3H3.
What are the key properties of ethyl 4-[(6,9-dimethyl-1,2,3,4-tetrahydrocarbazol-1-yl)amino]benzoate?
ethyl 4-[(6,9-dimethyl-1,2,3,4-tetrahydrocarbazol-1-yl)amino]benzoate has a molecular weight of 362.47 g/mol, XLogP of 5.15, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[(6,9-dimethyl-1,2,3,4-tetrahydrocarbazol-1-yl)amino]benzoate is sourced from PubChem (CID 6622594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).