2-bromo-9-methyl-5,6,7,8-tetrahydropyrido[2,3-b]indole;2-bromo-6,7,8,9-tetrahydro-5H-pyrido[2,3-b]indole;9-methyl-5,6,7,8-tetrahydropyrido[2,3-b]indol-2-amine

C35H39Br2N7 — CID 157447497

IUPAC2-bromo-9-methyl-5,6,7,8-tetrahydropyrido[2,3-b]indole;2-bromo-6,7,8,9-tetrahydro-5H-pyrido[2,3-b]indole;9-methyl-5,6,7,8-tetrahydropyrido[2,3-b]indol-2-amine
SMILESBrc1ccc2c3c([nH]c2n1)CCCC3.Cn1c2c(c3ccc(Br)nc31)CCCC2.Cn1c2c(c3ccc(N)nc31)CCCC2
InChIInChI=1S/C12H13BrN2.C12H15N3.C11H11BrN2/c2*1-15-10-5-3-2-4-8(10)9-6-7-11(13)14-12(9)15;12-10-6-5-8-7-3-1-2-4-9(7)13-11(8)14-10/h6-7H,2-5H2,1H3;6-7H,2-5H2,1H3,(H2,13,14);5-6H,1-4H2,(H,13,14)
InChIKeyBSKBICKFQXFPOY-UHFFFAOYSA-N
MW717.55 g/mol
LogP8.45
Rot. Bonds

About 2-bromo-9-methyl-5,6,7,8-tetrahydropyrido[2,3-b]indole;2-bromo-6,7,8,9-tetrahydro-5H-pyrido[2,3-b]indole;9-methyl-5,6,7,8-tetrahydropyrido[2,3-b]indol-2-amine

2-bromo-9-methyl-5,6,7,8-tetrahydropyrido[2,3-b]indole;2-bromo-6,7,8,9-tetrahydro-5H-pyrido[2,3-b]indole;9-methyl-5,6,7,8-tetrahydropyrido[2,3-b]indol-2-amine (PubChem CID 157447497) has the molecular formula C35H39Br2N7 and a molecular weight of 717.55 g/mol. Its IUPAC name is 2-bromo-9-methyl-5,6,7,8-tetrahydropyrido[2,3-b]indole;2-bromo-6,7,8,9-tetrahydro-5H-pyrido[2,3-b]indole;9-methyl-5,6,7,8-tetrahydropyrido[2,3-b]indol-2-amine.

Molecular Properties

Compound Name2-bromo-9-methyl-5,6,7,8-tetrahydropyrido[2,3-b]indole;2-bromo-6,7,8,9-tetrahydro-5H-pyrido[2,3-b]indole;9-methyl-5,6,7,8-tetrahydropyrido[2,3-b]indol-2-amine
PubChem CID157447497
Molecular FormulaC35H39Br2N7
Molecular Weight717.55 g/mol
Exact Mass715.16
IUPAC Name2-bromo-9-methyl-5,6,7,8-tetrahydropyrido[2,3-b]indole;2-bromo-6,7,8,9-tetrahydro-5H-pyrido[2,3-b]indole;9-methyl-5,6,7,8-tetrahydropyrido[2,3-b]indol-2-amine
SMILESBrc1ccc2c3c([nH]c2n1)CCCC3.Cn1c2c(c3ccc(Br)nc31)CCCC2.Cn1c2c(c3ccc(N)nc31)CCCC2
InChIInChI=1S/C12H13BrN2.C12H15N3.C11H11BrN2/c2*1-15-10-5-3-2-4-8(10)9-6-7-11(13)14-12(9)15;12-10-6-5-8-7-3-1-2-4-9(7)13-11(8)14-10/h6-7H,2-5H2,1H3;6-7H,2-5H2,1H3,(H2,13,14);5-6H,1-4H2,(H,13,14)
InChIKeyBSKBICKFQXFPOY-UHFFFAOYSA-N
XLogP8.45
TPSA90.34 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500717.55
LogP ≤ 58.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-bromo-9-methyl-5,6,7,8-tetrahydropyrido[2,3-b]indole;2-bromo-6,7,8,9-tetrahydro-5H-pyrido[2,3-b]indole;9-methyl-5,6,7,8-tetrahydropyrido[2,3-b]indol-2-amine?
The IUPAC name of 2-bromo-9-methyl-5,6,7,8-tetrahydropyrido[2,3-b]indole;2-bromo-6,7,8,9-tetrahydro-5H-pyrido[2,3-b]indole;9-methyl-5,6,7,8-tetrahydropyrido[2,3-b]indol-2-amine (CID 157447497) is 2-bromo-9-methyl-5,6,7,8-tetrahydropyrido[2,3-b]indole;2-bromo-6,7,8,9-tetrahydro-5H-pyrido[2,3-b]indole;9-methyl-5,6,7,8-tetrahydropyrido[2,3-b]indol-2-amine.
What is the SMILES notation for 2-bromo-9-methyl-5,6,7,8-tetrahydropyrido[2,3-b]indole;2-bromo-6,7,8,9-tetrahydro-5H-pyrido[2,3-b]indole;9-methyl-5,6,7,8-tetrahydropyrido[2,3-b]indol-2-amine?
The canonical SMILES for 2-bromo-9-methyl-5,6,7,8-tetrahydropyrido[2,3-b]indole;2-bromo-6,7,8,9-tetrahydro-5H-pyrido[2,3-b]indole;9-methyl-5,6,7,8-tetrahydropyrido[2,3-b]indol-2-amine is Brc1ccc2c3c([nH]c2n1)CCCC3.Cn1c2c(c3ccc(Br)nc31)CCCC2.Cn1c2c(c3ccc(N)nc31)CCCC2.
What is the InChIKey of 2-bromo-9-methyl-5,6,7,8-tetrahydropyrido[2,3-b]indole;2-bromo-6,7,8,9-tetrahydro-5H-pyrido[2,3-b]indole;9-methyl-5,6,7,8-tetrahydropyrido[2,3-b]indol-2-amine?
The InChIKey is BSKBICKFQXFPOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13BrN2.C12H15N3.C11H11BrN2/c2*1-15-10-5-3-2-4-8(10)9-6-7-11(13)14-12(9)15;12-10-6-5-8-7-3-1-2-4-9(7)13-11(8)14-10/h6-7H,2-5H2,1H3;6-7H,2-5H2,1H3,(H2,13,14);5-6H,1-4H2,(H,13,14).
What are the key properties of 2-bromo-9-methyl-5,6,7,8-tetrahydropyrido[2,3-b]indole;2-bromo-6,7,8,9-tetrahydro-5H-pyrido[2,3-b]indole;9-methyl-5,6,7,8-tetrahydropyrido[2,3-b]indol-2-amine?
2-bromo-9-methyl-5,6,7,8-tetrahydropyrido[2,3-b]indole;2-bromo-6,7,8,9-tetrahydro-5H-pyrido[2,3-b]indole;9-methyl-5,6,7,8-tetrahydropyrido[2,3-b]indol-2-amine has a molecular weight of 717.55 g/mol, XLogP of 8.45, 0 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-9-methyl-5,6,7,8-tetrahydropyrido[2,3-b]indole;2-bromo-6,7,8,9-tetrahydro-5H-pyrido[2,3-b]indole;9-methyl-5,6,7,8-tetrahydropyrido[2,3-b]indol-2-amine is sourced from PubChem (CID 157447497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).