4b,5,6,8a,9,9a-hexahydro-4aH-pyrimido[4,5-b]indole

C10H13N3 — CID 70598780

IUPAC4b,5,6,8a,9,9a-hexahydro-4aH-pyrimido[4,5-b]indole
SMILESC1=CC2NC3N=CN=CC3C2CC1
InChIInChI=1S/C10H13N3/c1-2-4-9-7(3-1)8-5-11-6-12-10(8)13-9/h2,4-10,13H,1,3H2
InChIKeyOCVYLSGAVJHTDU-UHFFFAOYSA-N
MW175.24 g/mol
LogP0.98
Rot. Bonds

About 4b,5,6,8a,9,9a-hexahydro-4aH-pyrimido[4,5-b]indole

4b,5,6,8a,9,9a-hexahydro-4aH-pyrimido[4,5-b]indole (PubChem CID 70598780) has the molecular formula C10H13N3 and a molecular weight of 175.24 g/mol. Its IUPAC name is 4b,5,6,8a,9,9a-hexahydro-4aH-pyrimido[4,5-b]indole.

Molecular Properties

Compound Name4b,5,6,8a,9,9a-hexahydro-4aH-pyrimido[4,5-b]indole
PubChem CID70598780
Molecular FormulaC10H13N3
Molecular Weight175.24 g/mol
Exact Mass175.11
IUPAC Name4b,5,6,8a,9,9a-hexahydro-4aH-pyrimido[4,5-b]indole
SMILESC1=CC2NC3N=CN=CC3C2CC1
InChIInChI=1S/C10H13N3/c1-2-4-9-7(3-1)8-5-11-6-12-10(8)13-9/h2,4-10,13H,1,3H2
InChIKeyOCVYLSGAVJHTDU-UHFFFAOYSA-N
XLogP0.98
TPSA36.75 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500175.24
LogP ≤ 50.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

1,3a,4,4a,7,8,8a,8b-Octahydropyrrolo[2,3-b]indole
CID 53939457
1,3a,4,4a,8a,8b-Hexahydropyrrolo[2,3-b]indole
CID 91219672
5,5a,8,9,9a,9b-hexahydro-4aH-pyrido[4,3-b]indole
CID 18788968
4,4a,4b,8a,9,9a-hexahydro-1H-pyrido[3,4-b]indole
CID 20431557
5,5a,9a,9b-tetrahydro-4aH-pyrido[4,3-b]indole
CID 22340385
4,4a,5,5a,9a,9b-hexahydro-1H-pyrido[4,3-b]indole
CID 54388499
(4aR,9bR)-4,4a,5,5a,8,9,9a,9b-octahydro-1H-pyrido[4,3-b]indole
CID 54422277
4,4a,5,5a,8,9,9a,9b-octahydro-1H-pyrido[4,3-b]indole
CID 54422278
4b,8a,9,9a-tetrahydro-4aH-pyrido[2,3-b]indol-2-amine
CID 66996708
4b,5,6,8a,9,9a-hexahydro-4aH-pyrido[3,4-b]indole
CID 67697438
4b,8a,9,9a-tetrahydro-4aH-pyrido[3,4-b]indole
CID 69807343
(4aR,9bS)-5,5a,8,9,9a,9b-hexahydro-4aH-pyrido[4,3-b]indole
CID 70559963

Frequently Asked Questions

What is the IUPAC name of 4b,5,6,8a,9,9a-hexahydro-4aH-pyrimido[4,5-b]indole?
The IUPAC name of 4b,5,6,8a,9,9a-hexahydro-4aH-pyrimido[4,5-b]indole (CID 70598780) is 4b,5,6,8a,9,9a-hexahydro-4aH-pyrimido[4,5-b]indole.
What is the SMILES notation for 4b,5,6,8a,9,9a-hexahydro-4aH-pyrimido[4,5-b]indole?
The canonical SMILES for 4b,5,6,8a,9,9a-hexahydro-4aH-pyrimido[4,5-b]indole is C1=CC2NC3N=CN=CC3C2CC1.
What is the InChIKey of 4b,5,6,8a,9,9a-hexahydro-4aH-pyrimido[4,5-b]indole?
The InChIKey is OCVYLSGAVJHTDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13N3/c1-2-4-9-7(3-1)8-5-11-6-12-10(8)13-9/h2,4-10,13H,1,3H2.
What are the key properties of 4b,5,6,8a,9,9a-hexahydro-4aH-pyrimido[4,5-b]indole?
4b,5,6,8a,9,9a-hexahydro-4aH-pyrimido[4,5-b]indole has a molecular weight of 175.24 g/mol, XLogP of 0.98, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4b,5,6,8a,9,9a-hexahydro-4aH-pyrimido[4,5-b]indole is sourced from PubChem (CID 70598780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).