2-bromo-N-[(1R)-1-phenylethyl]-5,6,7,8,9,10-hexahydrocyclohepta[b]indol-6-amine

C21H23BrN2 — CID 11189322

IUPAC2-bromo-N-[(1R)-1-phenylethyl]-5,6,7,8,9,10-hexahydrocyclohepta[b]indol-6-amine
SMILESC[C@@H](NC1CCCCc2c1[nH]c1ccc(Br)cc21)c1ccccc1
InChIInChI=1S/C21H23BrN2/c1-14(15-7-3-2-4-8-15)23-20-10-6-5-9-17-18-13-16(22)11-12-19(18)24-21(17)20/h2-4,7-8,11-14,20,23-24H,5-6,9-10H2,1H3/t14-,20?/m1/s1
InChIKeyCJILEVGFJLPAJR-QMRFKDRMSA-N
MW383.33 g/mol
LogP6.05
Rot. Bonds3

About 2-bromo-N-[(1R)-1-phenylethyl]-5,6,7,8,9,10-hexahydrocyclohepta[b]indol-6-amine

2-bromo-N-[(1R)-1-phenylethyl]-5,6,7,8,9,10-hexahydrocyclohepta[b]indol-6-amine (PubChem CID 11189322) has the molecular formula C21H23BrN2 and a molecular weight of 383.33 g/mol. Its IUPAC name is 2-bromo-N-[(1R)-1-phenylethyl]-5,6,7,8,9,10-hexahydrocyclohepta[b]indol-6-amine.

Molecular Properties

Compound Name2-bromo-N-[(1R)-1-phenylethyl]-5,6,7,8,9,10-hexahydrocyclohepta[b]indol-6-amine
PubChem CID11189322
Molecular FormulaC21H23BrN2
Molecular Weight383.33 g/mol
Exact Mass382.10
IUPAC Name2-bromo-N-[(1R)-1-phenylethyl]-5,6,7,8,9,10-hexahydrocyclohepta[b]indol-6-amine
SMILESC[C@@H](NC1CCCCc2c1[nH]c1ccc(Br)cc21)c1ccccc1
InChIInChI=1S/C21H23BrN2/c1-14(15-7-3-2-4-8-15)23-20-10-6-5-9-17-18-13-16(22)11-12-19(18)24-21(17)20/h2-4,7-8,11-14,20,23-24H,5-6,9-10H2,1H3/t14-,20?/m1/s1
InChIKeyCJILEVGFJLPAJR-QMRFKDRMSA-N
XLogP6.05
TPSA27.82 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500383.33
LogP ≤ 56.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

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 2-bromo-N-[(1R)-1-phenylethyl]-5,6,7,8,9,10-hexahydrocyclohepta[b]indol-6-amine?
The IUPAC name of 2-bromo-N-[(1R)-1-phenylethyl]-5,6,7,8,9,10-hexahydrocyclohepta[b]indol-6-amine (CID 11189322) is 2-bromo-N-[(1R)-1-phenylethyl]-5,6,7,8,9,10-hexahydrocyclohepta[b]indol-6-amine.
What is the SMILES notation for 2-bromo-N-[(1R)-1-phenylethyl]-5,6,7,8,9,10-hexahydrocyclohepta[b]indol-6-amine?
The canonical SMILES for 2-bromo-N-[(1R)-1-phenylethyl]-5,6,7,8,9,10-hexahydrocyclohepta[b]indol-6-amine is C[C@@H](NC1CCCCc2c1[nH]c1ccc(Br)cc21)c1ccccc1.
What is the InChIKey of 2-bromo-N-[(1R)-1-phenylethyl]-5,6,7,8,9,10-hexahydrocyclohepta[b]indol-6-amine?
The InChIKey is CJILEVGFJLPAJR-QMRFKDRMSA-N. The full InChI is InChI=1S/C21H23BrN2/c1-14(15-7-3-2-4-8-15)23-20-10-6-5-9-17-18-13-16(22)11-12-19(18)24-21(17)20/h2-4,7-8,11-14,20,23-24H,5-6,9-10H2,1H3/t14-,20?/m1/s1.
What are the key properties of 2-bromo-N-[(1R)-1-phenylethyl]-5,6,7,8,9,10-hexahydrocyclohepta[b]indol-6-amine?
2-bromo-N-[(1R)-1-phenylethyl]-5,6,7,8,9,10-hexahydrocyclohepta[b]indol-6-amine has a molecular weight of 383.33 g/mol, XLogP of 6.05, 3 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-N-[(1R)-1-phenylethyl]-5,6,7,8,9,10-hexahydrocyclohepta[b]indol-6-amine is sourced from PubChem (CID 11189322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).