7-bromo-2,4-dichloro-9-methoxy-2,3,4,5-tetrahydro-1H-pyrimido[5,4-b]indole

C11H10BrCl2N3O — CID 58118556

IUPAC7-bromo-2,4-dichloro-9-methoxy-2,3,4,5-tetrahydro-1H-pyrimido[5,4-b]indole
SMILESCOc1cc(Br)cc2[nH]c3c(c12)NC(Cl)NC3Cl
InChIInChI=1S/C11H10BrCl2N3O/c1-18-6-3-4(12)2-5-7(6)8-9(15-5)10(13)17-11(14)16-8/h2-3,10-11,15-17H,1H3
InChIKeySBOJCKGAKBLEOY-UHFFFAOYSA-N
MW351.03 g/mol
LogP3.71
Rot. Bonds1

About 7-bromo-2,4-dichloro-9-methoxy-2,3,4,5-tetrahydro-1H-pyrimido[5,4-b]indole

7-bromo-2,4-dichloro-9-methoxy-2,3,4,5-tetrahydro-1H-pyrimido[5,4-b]indole (PubChem CID 58118556) has the molecular formula C11H10BrCl2N3O and a molecular weight of 351.03 g/mol. Its IUPAC name is 7-bromo-2,4-dichloro-9-methoxy-2,3,4,5-tetrahydro-1H-pyrimido[5,4-b]indole.

Molecular Properties

Compound Name7-bromo-2,4-dichloro-9-methoxy-2,3,4,5-tetrahydro-1H-pyrimido[5,4-b]indole
PubChem CID58118556
Molecular FormulaC11H10BrCl2N3O
Molecular Weight351.03 g/mol
Exact Mass348.94
IUPAC Name7-bromo-2,4-dichloro-9-methoxy-2,3,4,5-tetrahydro-1H-pyrimido[5,4-b]indole
SMILESCOc1cc(Br)cc2[nH]c3c(c12)NC(Cl)NC3Cl
InChIInChI=1S/C11H10BrCl2N3O/c1-18-6-3-4(12)2-5-7(6)8-9(15-5)10(13)17-11(14)16-8/h2-3,10-11,15-17H,1H3
InChIKeySBOJCKGAKBLEOY-UHFFFAOYSA-N
XLogP3.71
TPSA49.08 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.03
LogP ≤ 53.71
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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 7-bromo-2,4-dichloro-9-methoxy-2,3,4,5-tetrahydro-1H-pyrimido[5,4-b]indole?
The IUPAC name of 7-bromo-2,4-dichloro-9-methoxy-2,3,4,5-tetrahydro-1H-pyrimido[5,4-b]indole (CID 58118556) is 7-bromo-2,4-dichloro-9-methoxy-2,3,4,5-tetrahydro-1H-pyrimido[5,4-b]indole.
What is the SMILES notation for 7-bromo-2,4-dichloro-9-methoxy-2,3,4,5-tetrahydro-1H-pyrimido[5,4-b]indole?
The canonical SMILES for 7-bromo-2,4-dichloro-9-methoxy-2,3,4,5-tetrahydro-1H-pyrimido[5,4-b]indole is COc1cc(Br)cc2[nH]c3c(c12)NC(Cl)NC3Cl.
What is the InChIKey of 7-bromo-2,4-dichloro-9-methoxy-2,3,4,5-tetrahydro-1H-pyrimido[5,4-b]indole?
The InChIKey is SBOJCKGAKBLEOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10BrCl2N3O/c1-18-6-3-4(12)2-5-7(6)8-9(15-5)10(13)17-11(14)16-8/h2-3,10-11,15-17H,1H3.
What are the key properties of 7-bromo-2,4-dichloro-9-methoxy-2,3,4,5-tetrahydro-1H-pyrimido[5,4-b]indole?
7-bromo-2,4-dichloro-9-methoxy-2,3,4,5-tetrahydro-1H-pyrimido[5,4-b]indole has a molecular weight of 351.03 g/mol, XLogP of 3.71, 1 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-bromo-2,4-dichloro-9-methoxy-2,3,4,5-tetrahydro-1H-pyrimido[5,4-b]indole is sourced from PubChem (CID 58118556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).