1-bromo-N-(furan-2-ylmethyl)-2,3,4,9-tetrahydrocarbazol-1-amine

C17H17BrN2O — CID 175905861

IUPAC1-bromo-N-(furan-2-ylmethyl)-2,3,4,9-tetrahydrocarbazol-1-amine
SMILESBrC1(NCc2ccco2)CCCc2c1[nH]c1ccccc21
InChIInChI=1S/C17H17BrN2O/c18-17(19-11-12-5-4-10-21-12)9-3-7-14-13-6-1-2-8-15(13)20-16(14)17/h1-2,4-6,8,10,19-20H,3,7,9,11H2
InChIKeyCQRRALRTAVQTCF-UHFFFAOYSA-N
MW345.24 g/mol
LogP4.43
Rot. Bonds3

About 1-bromo-N-(furan-2-ylmethyl)-2,3,4,9-tetrahydrocarbazol-1-amine

1-bromo-N-(furan-2-ylmethyl)-2,3,4,9-tetrahydrocarbazol-1-amine (PubChem CID 175905861) has the molecular formula C17H17BrN2O and a molecular weight of 345.24 g/mol. Its IUPAC name is 1-bromo-N-(furan-2-ylmethyl)-2,3,4,9-tetrahydrocarbazol-1-amine.

Molecular Properties

Compound Name1-bromo-N-(furan-2-ylmethyl)-2,3,4,9-tetrahydrocarbazol-1-amine
PubChem CID175905861
Molecular FormulaC17H17BrN2O
Molecular Weight345.24 g/mol
Exact Mass344.05
IUPAC Name1-bromo-N-(furan-2-ylmethyl)-2,3,4,9-tetrahydrocarbazol-1-amine
SMILESBrC1(NCc2ccco2)CCCc2c1[nH]c1ccccc21
InChIInChI=1S/C17H17BrN2O/c18-17(19-11-12-5-4-10-21-12)9-3-7-14-13-6-1-2-8-15(13)20-16(14)17/h1-2,4-6,8,10,19-20H,3,7,9,11H2
InChIKeyCQRRALRTAVQTCF-UHFFFAOYSA-N
XLogP4.43
TPSA40.96 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.24
LogP ≤ 54.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-bromo-N-(furan-2-ylmethyl)-2,3,4,9-tetrahydrocarbazol-1-amine?
The IUPAC name of 1-bromo-N-(furan-2-ylmethyl)-2,3,4,9-tetrahydrocarbazol-1-amine (CID 175905861) is 1-bromo-N-(furan-2-ylmethyl)-2,3,4,9-tetrahydrocarbazol-1-amine.
What is the SMILES notation for 1-bromo-N-(furan-2-ylmethyl)-2,3,4,9-tetrahydrocarbazol-1-amine?
The canonical SMILES for 1-bromo-N-(furan-2-ylmethyl)-2,3,4,9-tetrahydrocarbazol-1-amine is BrC1(NCc2ccco2)CCCc2c1[nH]c1ccccc21.
What is the InChIKey of 1-bromo-N-(furan-2-ylmethyl)-2,3,4,9-tetrahydrocarbazol-1-amine?
The InChIKey is CQRRALRTAVQTCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17BrN2O/c18-17(19-11-12-5-4-10-21-12)9-3-7-14-13-6-1-2-8-15(13)20-16(14)17/h1-2,4-6,8,10,19-20H,3,7,9,11H2.
What are the key properties of 1-bromo-N-(furan-2-ylmethyl)-2,3,4,9-tetrahydrocarbazol-1-amine?
1-bromo-N-(furan-2-ylmethyl)-2,3,4,9-tetrahydrocarbazol-1-amine has a molecular weight of 345.24 g/mol, XLogP of 4.43, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-N-(furan-2-ylmethyl)-2,3,4,9-tetrahydrocarbazol-1-amine is sourced from PubChem (CID 175905861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).