(1R)-6-bromo-N-[(5-tert-butylthiophen-2-yl)methyl]-2,3,4,9-tetrahydro-1H-carbazol-1-amine

C21H25BrN2S — CID 163706735

IUPAC(1R)-6-bromo-N-[(5-tert-butylthiophen-2-yl)methyl]-2,3,4,9-tetrahydro-1H-carbazol-1-amine
SMILESCC(C)(C)c1ccc(CN[C@@H]2CCCc3c2[nH]c2ccc(Br)cc32)s1
InChIInChI=1S/C21H25BrN2S/c1-21(2,3)19-10-8-14(25-19)12-23-18-6-4-5-15-16-11-13(22)7-9-17(16)24-20(15)18/h7-11,18,23-24H,4-6,12H2,1-3H3/t18-/m1/s1
InChIKeyKFSBOWWQXSYNJJ-GOSISDBHSA-N
MW417.42 g/mol
LogP6.46
Rot. Bonds3

About (1R)-6-bromo-N-[(5-tert-butylthiophen-2-yl)methyl]-2,3,4,9-tetrahydro-1H-carbazol-1-amine

(1R)-6-bromo-N-[(5-tert-butylthiophen-2-yl)methyl]-2,3,4,9-tetrahydro-1H-carbazol-1-amine (PubChem CID 163706735) has the molecular formula C21H25BrN2S and a molecular weight of 417.42 g/mol. Its IUPAC name is (1R)-6-bromo-N-[(5-tert-butylthiophen-2-yl)methyl]-2,3,4,9-tetrahydro-1H-carbazol-1-amine.

Molecular Properties

Compound Name(1R)-6-bromo-N-[(5-tert-butylthiophen-2-yl)methyl]-2,3,4,9-tetrahydro-1H-carbazol-1-amine
PubChem CID163706735
Molecular FormulaC21H25BrN2S
Molecular Weight417.42 g/mol
Exact Mass416.09
IUPAC Name(1R)-6-bromo-N-[(5-tert-butylthiophen-2-yl)methyl]-2,3,4,9-tetrahydro-1H-carbazol-1-amine
SMILESCC(C)(C)c1ccc(CN[C@@H]2CCCc3c2[nH]c2ccc(Br)cc32)s1
InChIInChI=1S/C21H25BrN2S/c1-21(2,3)19-10-8-14(25-19)12-23-18-6-4-5-15-16-11-13(22)7-9-17(16)24-20(15)18/h7-11,18,23-24H,4-6,12H2,1-3H3/t18-/m1/s1
InChIKeyKFSBOWWQXSYNJJ-GOSISDBHSA-N
XLogP6.46
TPSA27.82 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500417.42
LogP ≤ 56.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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 (1R)-6-bromo-N-[(5-tert-butylthiophen-2-yl)methyl]-2,3,4,9-tetrahydro-1H-carbazol-1-amine?
The IUPAC name of (1R)-6-bromo-N-[(5-tert-butylthiophen-2-yl)methyl]-2,3,4,9-tetrahydro-1H-carbazol-1-amine (CID 163706735) is (1R)-6-bromo-N-[(5-tert-butylthiophen-2-yl)methyl]-2,3,4,9-tetrahydro-1H-carbazol-1-amine.
What is the SMILES notation for (1R)-6-bromo-N-[(5-tert-butylthiophen-2-yl)methyl]-2,3,4,9-tetrahydro-1H-carbazol-1-amine?
The canonical SMILES for (1R)-6-bromo-N-[(5-tert-butylthiophen-2-yl)methyl]-2,3,4,9-tetrahydro-1H-carbazol-1-amine is CC(C)(C)c1ccc(CN[C@@H]2CCCc3c2[nH]c2ccc(Br)cc32)s1.
What is the InChIKey of (1R)-6-bromo-N-[(5-tert-butylthiophen-2-yl)methyl]-2,3,4,9-tetrahydro-1H-carbazol-1-amine?
The InChIKey is KFSBOWWQXSYNJJ-GOSISDBHSA-N. The full InChI is InChI=1S/C21H25BrN2S/c1-21(2,3)19-10-8-14(25-19)12-23-18-6-4-5-15-16-11-13(22)7-9-17(16)24-20(15)18/h7-11,18,23-24H,4-6,12H2,1-3H3/t18-/m1/s1.
What are the key properties of (1R)-6-bromo-N-[(5-tert-butylthiophen-2-yl)methyl]-2,3,4,9-tetrahydro-1H-carbazol-1-amine?
(1R)-6-bromo-N-[(5-tert-butylthiophen-2-yl)methyl]-2,3,4,9-tetrahydro-1H-carbazol-1-amine has a molecular weight of 417.42 g/mol, XLogP of 6.46, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R)-6-bromo-N-[(5-tert-butylthiophen-2-yl)methyl]-2,3,4,9-tetrahydro-1H-carbazol-1-amine is sourced from PubChem (CID 163706735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).