3-[(2-bromo-5,6,7,8,9,10-hexahydrocyclohepta[b]indol-6-yl)amino]propyl-tert-butylcarbamic acid

C21H30BrN3O2 — CID 155191551

IUPAC3-[(2-bromo-5,6,7,8,9,10-hexahydrocyclohepta[b]indol-6-yl)amino]propyl-tert-butylcarbamic acid
SMILESCC(C)(C)N(CCCNC1CCCCc2c1[nH]c1ccc(Br)cc21)C(=O)O
InChIInChI=1S/C21H30BrN3O2/c1-21(2,3)25(20(26)27)12-6-11-23-18-8-5-4-7-15-16-13-14(22)9-10-17(16)24-19(15)18/h9-10,13,18,23-24H,4-8,11-12H2,1-3H3,(H,26,27)
InChIKeyITFFWTKTKZXJJS-UHFFFAOYSA-N
MW436.39 g/mol
LogP5.46
Rot. Bonds5

About 3-[(2-bromo-5,6,7,8,9,10-hexahydrocyclohepta[b]indol-6-yl)amino]propyl-tert-butylcarbamic acid

3-[(2-bromo-5,6,7,8,9,10-hexahydrocyclohepta[b]indol-6-yl)amino]propyl-tert-butylcarbamic acid (PubChem CID 155191551) has the molecular formula C21H30BrN3O2 and a molecular weight of 436.39 g/mol. Its IUPAC name is 3-[(2-bromo-5,6,7,8,9,10-hexahydrocyclohepta[b]indol-6-yl)amino]propyl-tert-butylcarbamic acid.

Molecular Properties

Compound Name3-[(2-bromo-5,6,7,8,9,10-hexahydrocyclohepta[b]indol-6-yl)amino]propyl-tert-butylcarbamic acid
PubChem CID155191551
Molecular FormulaC21H30BrN3O2
Molecular Weight436.39 g/mol
Exact Mass435.15
IUPAC Name3-[(2-bromo-5,6,7,8,9,10-hexahydrocyclohepta[b]indol-6-yl)amino]propyl-tert-butylcarbamic acid
SMILESCC(C)(C)N(CCCNC1CCCCc2c1[nH]c1ccc(Br)cc21)C(=O)O
InChIInChI=1S/C21H30BrN3O2/c1-21(2,3)25(20(26)27)12-6-11-23-18-8-5-4-7-15-16-13-14(22)9-10-17(16)24-19(15)18/h9-10,13,18,23-24H,4-8,11-12H2,1-3H3,(H,26,27)
InChIKeyITFFWTKTKZXJJS-UHFFFAOYSA-N
XLogP5.46
TPSA68.36 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500436.39
LogP ≤ 55.46
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 3-[(2-bromo-5,6,7,8,9,10-hexahydrocyclohepta[b]indol-6-yl)amino]propyl-tert-butylcarbamic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-[(2-bromo-5,6,7,8,9,10-hexahydrocyclohepta[b]indol-6-yl)amino]propyl-tert-butylcarbamic acid?
The IUPAC name of 3-[(2-bromo-5,6,7,8,9,10-hexahydrocyclohepta[b]indol-6-yl)amino]propyl-tert-butylcarbamic acid (CID 155191551) is 3-[(2-bromo-5,6,7,8,9,10-hexahydrocyclohepta[b]indol-6-yl)amino]propyl-tert-butylcarbamic acid.
What is the SMILES notation for 3-[(2-bromo-5,6,7,8,9,10-hexahydrocyclohepta[b]indol-6-yl)amino]propyl-tert-butylcarbamic acid?
The canonical SMILES for 3-[(2-bromo-5,6,7,8,9,10-hexahydrocyclohepta[b]indol-6-yl)amino]propyl-tert-butylcarbamic acid is CC(C)(C)N(CCCNC1CCCCc2c1[nH]c1ccc(Br)cc21)C(=O)O.
What is the InChIKey of 3-[(2-bromo-5,6,7,8,9,10-hexahydrocyclohepta[b]indol-6-yl)amino]propyl-tert-butylcarbamic acid?
The InChIKey is ITFFWTKTKZXJJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30BrN3O2/c1-21(2,3)25(20(26)27)12-6-11-23-18-8-5-4-7-15-16-13-14(22)9-10-17(16)24-19(15)18/h9-10,13,18,23-24H,4-8,11-12H2,1-3H3,(H,26,27).
What are the key properties of 3-[(2-bromo-5,6,7,8,9,10-hexahydrocyclohepta[b]indol-6-yl)amino]propyl-tert-butylcarbamic acid?
3-[(2-bromo-5,6,7,8,9,10-hexahydrocyclohepta[b]indol-6-yl)amino]propyl-tert-butylcarbamic acid has a molecular weight of 436.39 g/mol, XLogP of 5.46, 5 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-bromo-5,6,7,8,9,10-hexahydrocyclohepta[b]indol-6-yl)amino]propyl-tert-butylcarbamic acid is sourced from PubChem (CID 155191551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).