2-[bromo-[2-methyl-5-(2-pyridin-2-ylethyl)-3,4-dihydro-1H-pyrido[4,3-b]indol-8-yl]methyl]-8-fluoro-5-(2-pyridin-2-ylethyl)-3,4-dihydro-1H-pyrido[4,3-b]indole

C38H38BrFN6 — CID 70260238

IUPAC2-[bromo-[2-methyl-5-(2-pyridin-2-ylethyl)-3,4-dihydro-1H-pyrido[4,3-b]indol-8-yl]methyl]-8-fluoro-5-(2-pyridin-2-ylethyl)-3,4-dihydro-1H-pyrido[4,3-b]indole
SMILESCN1CCc2c(c3cc(C(Br)N4CCc5c(c6cc(F)ccc6n5CCc5ccccn5)C4)ccc3n2CCc2ccccn2)C1
InChIInChI=1S/C38H38BrFN6/c1-43-18-14-36-32(24-43)30-22-26(8-10-34(30)45(36)20-12-28-6-2-4-16-41-28)38(39)44-19-15-37-33(25-44)31-23-27(40)9-11-35(31)46(37)21-13-29-7-3-5-17-42-29/h2-11,16-17,22-23,38H,12-15,18-21,24-25H2,1H3
InChIKeyHXMUHIFQXFJGLH-UHFFFAOYSA-N
MW677.67 g/mol
LogP7.45
Rot. Bonds8

About 2-[bromo-[2-methyl-5-(2-pyridin-2-ylethyl)-3,4-dihydro-1H-pyrido[4,3-b]indol-8-yl]methyl]-8-fluoro-5-(2-pyridin-2-ylethyl)-3,4-dihydro-1H-pyrido[4,3-b]indole

2-[bromo-[2-methyl-5-(2-pyridin-2-ylethyl)-3,4-dihydro-1H-pyrido[4,3-b]indol-8-yl]methyl]-8-fluoro-5-(2-pyridin-2-ylethyl)-3,4-dihydro-1H-pyrido[4,3-b]indole (PubChem CID 70260238) has the molecular formula C38H38BrFN6 and a molecular weight of 677.67 g/mol. Its IUPAC name is 2-[bromo-[2-methyl-5-(2-pyridin-2-ylethyl)-3,4-dihydro-1H-pyrido[4,3-b]indol-8-yl]methyl]-8-fluoro-5-(2-pyridin-2-ylethyl)-3,4-dihydro-1H-pyrido[4,3-b]indole.

Molecular Properties

Compound Name2-[bromo-[2-methyl-5-(2-pyridin-2-ylethyl)-3,4-dihydro-1H-pyrido[4,3-b]indol-8-yl]methyl]-8-fluoro-5-(2-pyridin-2-ylethyl)-3,4-dihydro-1H-pyrido[4,3-b]indole
PubChem CID70260238
Molecular FormulaC38H38BrFN6
Molecular Weight677.67 g/mol
Exact Mass676.23
IUPAC Name2-[bromo-[2-methyl-5-(2-pyridin-2-ylethyl)-3,4-dihydro-1H-pyrido[4,3-b]indol-8-yl]methyl]-8-fluoro-5-(2-pyridin-2-ylethyl)-3,4-dihydro-1H-pyrido[4,3-b]indole
SMILESCN1CCc2c(c3cc(C(Br)N4CCc5c(c6cc(F)ccc6n5CCc5ccccn5)C4)ccc3n2CCc2ccccn2)C1
InChIInChI=1S/C38H38BrFN6/c1-43-18-14-36-32(24-43)30-22-26(8-10-34(30)45(36)20-12-28-6-2-4-16-41-28)38(39)44-19-15-37-33(25-44)31-23-27(40)9-11-35(31)46(37)21-13-29-7-3-5-17-42-29/h2-11,16-17,22-23,38H,12-15,18-21,24-25H2,1H3
InChIKeyHXMUHIFQXFJGLH-UHFFFAOYSA-N
XLogP7.45
TPSA42.12 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500677.67
LogP ≤ 57.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'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 2-[bromo-[2-methyl-5-(2-pyridin-2-ylethyl)-3,4-dihydro-1H-pyrido[4,3-b]indol-8-yl]methyl]-8-fluoro-5-(2-pyridin-2-ylethyl)-3,4-dihydro-1H-pyrido[4,3-b]indole?
The IUPAC name of 2-[bromo-[2-methyl-5-(2-pyridin-2-ylethyl)-3,4-dihydro-1H-pyrido[4,3-b]indol-8-yl]methyl]-8-fluoro-5-(2-pyridin-2-ylethyl)-3,4-dihydro-1H-pyrido[4,3-b]indole (CID 70260238) is 2-[bromo-[2-methyl-5-(2-pyridin-2-ylethyl)-3,4-dihydro-1H-pyrido[4,3-b]indol-8-yl]methyl]-8-fluoro-5-(2-pyridin-2-ylethyl)-3,4-dihydro-1H-pyrido[4,3-b]indole.
What is the SMILES notation for 2-[bromo-[2-methyl-5-(2-pyridin-2-ylethyl)-3,4-dihydro-1H-pyrido[4,3-b]indol-8-yl]methyl]-8-fluoro-5-(2-pyridin-2-ylethyl)-3,4-dihydro-1H-pyrido[4,3-b]indole?
The canonical SMILES for 2-[bromo-[2-methyl-5-(2-pyridin-2-ylethyl)-3,4-dihydro-1H-pyrido[4,3-b]indol-8-yl]methyl]-8-fluoro-5-(2-pyridin-2-ylethyl)-3,4-dihydro-1H-pyrido[4,3-b]indole is CN1CCc2c(c3cc(C(Br)N4CCc5c(c6cc(F)ccc6n5CCc5ccccn5)C4)ccc3n2CCc2ccccn2)C1.
What is the InChIKey of 2-[bromo-[2-methyl-5-(2-pyridin-2-ylethyl)-3,4-dihydro-1H-pyrido[4,3-b]indol-8-yl]methyl]-8-fluoro-5-(2-pyridin-2-ylethyl)-3,4-dihydro-1H-pyrido[4,3-b]indole?
The InChIKey is HXMUHIFQXFJGLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H38BrFN6/c1-43-18-14-36-32(24-43)30-22-26(8-10-34(30)45(36)20-12-28-6-2-4-16-41-28)38(39)44-19-15-37-33(25-44)31-23-27(40)9-11-35(31)46(37)21-13-29-7-3-5-17-42-29/h2-11,16-17,22-23,38H,12-15,18-21,24-25H2,1H3.
What are the key properties of 2-[bromo-[2-methyl-5-(2-pyridin-2-ylethyl)-3,4-dihydro-1H-pyrido[4,3-b]indol-8-yl]methyl]-8-fluoro-5-(2-pyridin-2-ylethyl)-3,4-dihydro-1H-pyrido[4,3-b]indole?
2-[bromo-[2-methyl-5-(2-pyridin-2-ylethyl)-3,4-dihydro-1H-pyrido[4,3-b]indol-8-yl]methyl]-8-fluoro-5-(2-pyridin-2-ylethyl)-3,4-dihydro-1H-pyrido[4,3-b]indole has a molecular weight of 677.67 g/mol, XLogP of 7.45, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[bromo-[2-methyl-5-(2-pyridin-2-ylethyl)-3,4-dihydro-1H-pyrido[4,3-b]indol-8-yl]methyl]-8-fluoro-5-(2-pyridin-2-ylethyl)-3,4-dihydro-1H-pyrido[4,3-b]indole is sourced from PubChem (CID 70260238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).