5-[(3-carbamoylphenyl)methyl]-10-ethyl-7,8,9,10-tetrahydro-6H-cyclohepta[b]indole-4-carboxylic acid

C24H26N2O3 — CID 162426350

IUPAC5-[(3-carbamoylphenyl)methyl]-10-ethyl-7,8,9,10-tetrahydro-6H-cyclohepta[b]indole-4-carboxylic acid
SMILESCCC1CCCCc2c1c1cccc(C(=O)O)c1n2Cc1cccc(C(N)=O)c1
InChIInChI=1S/C24H26N2O3/c1-2-16-8-3-4-12-20-21(16)18-10-6-11-19(24(28)29)22(18)26(20)14-15-7-5-9-17(13-15)23(25)27/h5-7,9-11,13,16H,2-4,8,12,14H2,1H3,(H2,25,27)(H,28,29)
InChIKeyMPMKUACQYJMWTP-UHFFFAOYSA-N
MW390.48 g/mol
LogP4.71
Rot. Bonds5

About 5-[(3-carbamoylphenyl)methyl]-10-ethyl-7,8,9,10-tetrahydro-6H-cyclohepta[b]indole-4-carboxylic acid

5-[(3-carbamoylphenyl)methyl]-10-ethyl-7,8,9,10-tetrahydro-6H-cyclohepta[b]indole-4-carboxylic acid (PubChem CID 162426350) has the molecular formula C24H26N2O3 and a molecular weight of 390.48 g/mol. Its IUPAC name is 5-[(3-carbamoylphenyl)methyl]-10-ethyl-7,8,9,10-tetrahydro-6H-cyclohepta[b]indole-4-carboxylic acid.

Molecular Properties

Compound Name5-[(3-carbamoylphenyl)methyl]-10-ethyl-7,8,9,10-tetrahydro-6H-cyclohepta[b]indole-4-carboxylic acid
PubChem CID162426350
Molecular FormulaC24H26N2O3
Molecular Weight390.48 g/mol
Exact Mass390.19
IUPAC Name5-[(3-carbamoylphenyl)methyl]-10-ethyl-7,8,9,10-tetrahydro-6H-cyclohepta[b]indole-4-carboxylic acid
SMILESCCC1CCCCc2c1c1cccc(C(=O)O)c1n2Cc1cccc(C(N)=O)c1
InChIInChI=1S/C24H26N2O3/c1-2-16-8-3-4-12-20-21(16)18-10-6-11-19(24(28)29)22(18)26(20)14-15-7-5-9-17(13-15)23(25)27/h5-7,9-11,13,16H,2-4,8,12,14H2,1H3,(H2,25,27)(H,28,29)
InChIKeyMPMKUACQYJMWTP-UHFFFAOYSA-N
XLogP4.71
TPSA85.32 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.48
LogP ≤ 54.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[(3-carbamoylphenyl)methyl]-10-ethyl-7,8,9,10-tetrahydro-6H-cyclohepta[b]indole-4-carboxylic acid?
The IUPAC name of 5-[(3-carbamoylphenyl)methyl]-10-ethyl-7,8,9,10-tetrahydro-6H-cyclohepta[b]indole-4-carboxylic acid (CID 162426350) is 5-[(3-carbamoylphenyl)methyl]-10-ethyl-7,8,9,10-tetrahydro-6H-cyclohepta[b]indole-4-carboxylic acid.
What is the SMILES notation for 5-[(3-carbamoylphenyl)methyl]-10-ethyl-7,8,9,10-tetrahydro-6H-cyclohepta[b]indole-4-carboxylic acid?
The canonical SMILES for 5-[(3-carbamoylphenyl)methyl]-10-ethyl-7,8,9,10-tetrahydro-6H-cyclohepta[b]indole-4-carboxylic acid is CCC1CCCCc2c1c1cccc(C(=O)O)c1n2Cc1cccc(C(N)=O)c1.
What is the InChIKey of 5-[(3-carbamoylphenyl)methyl]-10-ethyl-7,8,9,10-tetrahydro-6H-cyclohepta[b]indole-4-carboxylic acid?
The InChIKey is MPMKUACQYJMWTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26N2O3/c1-2-16-8-3-4-12-20-21(16)18-10-6-11-19(24(28)29)22(18)26(20)14-15-7-5-9-17(13-15)23(25)27/h5-7,9-11,13,16H,2-4,8,12,14H2,1H3,(H2,25,27)(H,28,29).
What are the key properties of 5-[(3-carbamoylphenyl)methyl]-10-ethyl-7,8,9,10-tetrahydro-6H-cyclohepta[b]indole-4-carboxylic acid?
5-[(3-carbamoylphenyl)methyl]-10-ethyl-7,8,9,10-tetrahydro-6H-cyclohepta[b]indole-4-carboxylic acid has a molecular weight of 390.48 g/mol, XLogP of 4.71, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3-carbamoylphenyl)methyl]-10-ethyl-7,8,9,10-tetrahydro-6H-cyclohepta[b]indole-4-carboxylic acid is sourced from PubChem (CID 162426350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).