N-[(3S)-6-bromo-2,3,4,9-tetrahydro-1H-carbazol-3-yl]-3,5-dimethoxybenzamide

C21H21BrN2O3 — CID 92768204

IUPACN-[(3S)-6-bromo-2,3,4,9-tetrahydro-1H-carbazol-3-yl]-3,5-dimethoxybenzamide
SMILESCOc1cc(OC)cc(C(=O)N[C@H]2CCc3[nH]c4ccc(Br)cc4c3C2)c1
InChIInChI=1S/C21H21BrN2O3/c1-26-15-7-12(8-16(11-15)27-2)21(25)23-14-4-6-20-18(10-14)17-9-13(22)3-5-19(17)24-20/h3,5,7-9,11,14,24H,4,6,10H2,1-2H3,(H,23,25)/t14-/m0/s1
InChIKeyNHAPZZFRHPEIRU-AWEZNQCLSA-N
MW429.31 g/mol
LogP4.23
Rot. Bonds4

About N-[(3S)-6-bromo-2,3,4,9-tetrahydro-1H-carbazol-3-yl]-3,5-dimethoxybenzamide

N-[(3S)-6-bromo-2,3,4,9-tetrahydro-1H-carbazol-3-yl]-3,5-dimethoxybenzamide (PubChem CID 92768204) has the molecular formula C21H21BrN2O3 and a molecular weight of 429.31 g/mol. Its IUPAC name is N-[(3S)-6-bromo-2,3,4,9-tetrahydro-1H-carbazol-3-yl]-3,5-dimethoxybenzamide.

Molecular Properties

Compound NameN-[(3S)-6-bromo-2,3,4,9-tetrahydro-1H-carbazol-3-yl]-3,5-dimethoxybenzamide
PubChem CID92768204
Molecular FormulaC21H21BrN2O3
Molecular Weight429.31 g/mol
Exact Mass428.07
IUPAC NameN-[(3S)-6-bromo-2,3,4,9-tetrahydro-1H-carbazol-3-yl]-3,5-dimethoxybenzamide
SMILESCOc1cc(OC)cc(C(=O)N[C@H]2CCc3[nH]c4ccc(Br)cc4c3C2)c1
InChIInChI=1S/C21H21BrN2O3/c1-26-15-7-12(8-16(11-15)27-2)21(25)23-14-4-6-20-18(10-14)17-9-13(22)3-5-19(17)24-20/h3,5,7-9,11,14,24H,4,6,10H2,1-2H3,(H,23,25)/t14-/m0/s1
InChIKeyNHAPZZFRHPEIRU-AWEZNQCLSA-N
XLogP4.23
TPSA63.35 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.31
LogP ≤ 54.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze N-[(3S)-6-bromo-2,3,4,9-tetrahydro-1H-carbazol-3-yl]-3,5-dimethoxybenzamide 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 N-[(3S)-6-bromo-2,3,4,9-tetrahydro-1H-carbazol-3-yl]-3,5-dimethoxybenzamide?
The IUPAC name of N-[(3S)-6-bromo-2,3,4,9-tetrahydro-1H-carbazol-3-yl]-3,5-dimethoxybenzamide (CID 92768204) is N-[(3S)-6-bromo-2,3,4,9-tetrahydro-1H-carbazol-3-yl]-3,5-dimethoxybenzamide.
What is the SMILES notation for N-[(3S)-6-bromo-2,3,4,9-tetrahydro-1H-carbazol-3-yl]-3,5-dimethoxybenzamide?
The canonical SMILES for N-[(3S)-6-bromo-2,3,4,9-tetrahydro-1H-carbazol-3-yl]-3,5-dimethoxybenzamide is COc1cc(OC)cc(C(=O)N[C@H]2CCc3[nH]c4ccc(Br)cc4c3C2)c1.
What is the InChIKey of N-[(3S)-6-bromo-2,3,4,9-tetrahydro-1H-carbazol-3-yl]-3,5-dimethoxybenzamide?
The InChIKey is NHAPZZFRHPEIRU-AWEZNQCLSA-N. The full InChI is InChI=1S/C21H21BrN2O3/c1-26-15-7-12(8-16(11-15)27-2)21(25)23-14-4-6-20-18(10-14)17-9-13(22)3-5-19(17)24-20/h3,5,7-9,11,14,24H,4,6,10H2,1-2H3,(H,23,25)/t14-/m0/s1.
What are the key properties of N-[(3S)-6-bromo-2,3,4,9-tetrahydro-1H-carbazol-3-yl]-3,5-dimethoxybenzamide?
N-[(3S)-6-bromo-2,3,4,9-tetrahydro-1H-carbazol-3-yl]-3,5-dimethoxybenzamide has a molecular weight of 429.31 g/mol, XLogP of 4.23, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3S)-6-bromo-2,3,4,9-tetrahydro-1H-carbazol-3-yl]-3,5-dimethoxybenzamide is sourced from PubChem (CID 92768204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).