4-chloro-8-fluoro-2,3,4,4a,5,5a,6,7,8,9,9a,9b-dodecahydro-1H-pyrimido[5,4-b]indole

C10H17ClFN3 — CID 170906328

IUPAC4-chloro-8-fluoro-2,3,4,4a,5,5a,6,7,8,9,9a,9b-dodecahydro-1H-pyrimido[5,4-b]indole
SMILESFC1CCC2NC3C(Cl)NCNC3C2C1
InChIInChI=1S/C10H17ClFN3/c11-10-9-8(13-4-14-10)6-3-5(12)1-2-7(6)15-9/h5-10,13-15H,1-4H2
InChIKeyIURQGSVZVPRBPF-UHFFFAOYSA-N
MW233.72 g/mol
LogP0.55
Rot. Bonds

About 4-chloro-8-fluoro-2,3,4,4a,5,5a,6,7,8,9,9a,9b-dodecahydro-1H-pyrimido[5,4-b]indole

4-chloro-8-fluoro-2,3,4,4a,5,5a,6,7,8,9,9a,9b-dodecahydro-1H-pyrimido[5,4-b]indole (PubChem CID 170906328) has the molecular formula C10H17ClFN3 and a molecular weight of 233.72 g/mol. Its IUPAC name is 4-chloro-8-fluoro-2,3,4,4a,5,5a,6,7,8,9,9a,9b-dodecahydro-1H-pyrimido[5,4-b]indole.

Molecular Properties

Compound Name4-chloro-8-fluoro-2,3,4,4a,5,5a,6,7,8,9,9a,9b-dodecahydro-1H-pyrimido[5,4-b]indole
PubChem CID170906328
Molecular FormulaC10H17ClFN3
Molecular Weight233.72 g/mol
Exact Mass233.11
IUPAC Name4-chloro-8-fluoro-2,3,4,4a,5,5a,6,7,8,9,9a,9b-dodecahydro-1H-pyrimido[5,4-b]indole
SMILESFC1CCC2NC3C(Cl)NCNC3C2C1
InChIInChI=1S/C10H17ClFN3/c11-10-9-8(13-4-14-10)6-3-5(12)1-2-7(6)15-9/h5-10,13-15H,1-4H2
InChIKeyIURQGSVZVPRBPF-UHFFFAOYSA-N
XLogP0.55
TPSA36.09 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.72
LogP ≤ 50.55
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'}

Analyze 4-chloro-8-fluoro-2,3,4,4a,5,5a,6,7,8,9,9a,9b-dodecahydro-1H-pyrimido[5,4-b]indole with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

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CID 140573471
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CID 170906321
5-fluoro-2,3,3a,4,5,6,7,7a-octahydro-1H-benzimidazole-2-carboxylic acid
CID 170906443
4,6-dichloro-1,3-diazinan-5-amine
CID 42608823
(1S,5S,6R)-6-fluoro-2-azabicyclo[3.2.0]heptane
CID 170917898
4-chloro-6-methylidene-2,3,4,4a,5,7,8,8a-octahydro-1H-quinazoline
CID 91019306
2,4-dichloro-1,3,5-triazinane
CID 140579479
(6R,14S)-9-fluoro-14-methyl-3-oxa-2,17,21,25-tetrazapentacyclo[16.6.2.02,6.07,12.022,26]hexacosane
CID 175857183
5-chloro-3-methyl-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carbaldehyde
CID 170905473
2-azatricyclo[6.2.0.03,6]decane
CID 53424320
10-azatricyclo[5.2.1.02,6]decane
CID 130391694
1-[2,3-bis(4-fluorocyclohexyl)-1,2,3,4,4a,5,6,7,8,8a-decahydroquinoxalin-6-yl]-3-cyclopropylurea
CID 167080265

Frequently Asked Questions

What is the IUPAC name of 4-chloro-8-fluoro-2,3,4,4a,5,5a,6,7,8,9,9a,9b-dodecahydro-1H-pyrimido[5,4-b]indole?
The IUPAC name of 4-chloro-8-fluoro-2,3,4,4a,5,5a,6,7,8,9,9a,9b-dodecahydro-1H-pyrimido[5,4-b]indole (CID 170906328) is 4-chloro-8-fluoro-2,3,4,4a,5,5a,6,7,8,9,9a,9b-dodecahydro-1H-pyrimido[5,4-b]indole.
What is the SMILES notation for 4-chloro-8-fluoro-2,3,4,4a,5,5a,6,7,8,9,9a,9b-dodecahydro-1H-pyrimido[5,4-b]indole?
The canonical SMILES for 4-chloro-8-fluoro-2,3,4,4a,5,5a,6,7,8,9,9a,9b-dodecahydro-1H-pyrimido[5,4-b]indole is FC1CCC2NC3C(Cl)NCNC3C2C1.
What is the InChIKey of 4-chloro-8-fluoro-2,3,4,4a,5,5a,6,7,8,9,9a,9b-dodecahydro-1H-pyrimido[5,4-b]indole?
The InChIKey is IURQGSVZVPRBPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17ClFN3/c11-10-9-8(13-4-14-10)6-3-5(12)1-2-7(6)15-9/h5-10,13-15H,1-4H2.
What are the key properties of 4-chloro-8-fluoro-2,3,4,4a,5,5a,6,7,8,9,9a,9b-dodecahydro-1H-pyrimido[5,4-b]indole?
4-chloro-8-fluoro-2,3,4,4a,5,5a,6,7,8,9,9a,9b-dodecahydro-1H-pyrimido[5,4-b]indole has a molecular weight of 233.72 g/mol, XLogP of 0.55, 0 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-8-fluoro-2,3,4,4a,5,5a,6,7,8,9,9a,9b-dodecahydro-1H-pyrimido[5,4-b]indole is sourced from PubChem (CID 170906328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).