1-(3-bromocyclohexyl)-2,3,4,4a,4b,5,6,7,8,8a,9,9a-dodecahydro-1H-pyrido[3,4-b]indole-3-carboxylic acid

C18H29BrN2O2 — CID 168838111

IUPAC1-(3-bromocyclohexyl)-2,3,4,4a,4b,5,6,7,8,8a,9,9a-dodecahydro-1H-pyrido[3,4-b]indole-3-carboxylic acid
SMILESO=C(O)C1CC2C3CCCCC3NC2C(C2CCCC(Br)C2)N1
InChIInChI=1S/C18H29BrN2O2/c19-11-5-3-4-10(8-11)16-17-13(9-15(21-16)18(22)23)12-6-1-2-7-14(12)20-17/h10-17,20-21H,1-9H2,(H,22,23)
InChIKeyXGUOKDYKSDINJQ-UHFFFAOYSA-N
MW385.35 g/mol
LogP2.90
Rot. Bonds2

About 1-(3-bromocyclohexyl)-2,3,4,4a,4b,5,6,7,8,8a,9,9a-dodecahydro-1H-pyrido[3,4-b]indole-3-carboxylic acid

1-(3-bromocyclohexyl)-2,3,4,4a,4b,5,6,7,8,8a,9,9a-dodecahydro-1H-pyrido[3,4-b]indole-3-carboxylic acid (PubChem CID 168838111) has the molecular formula C18H29BrN2O2 and a molecular weight of 385.35 g/mol. Its IUPAC name is 1-(3-bromocyclohexyl)-2,3,4,4a,4b,5,6,7,8,8a,9,9a-dodecahydro-1H-pyrido[3,4-b]indole-3-carboxylic acid.

Molecular Properties

Compound Name1-(3-bromocyclohexyl)-2,3,4,4a,4b,5,6,7,8,8a,9,9a-dodecahydro-1H-pyrido[3,4-b]indole-3-carboxylic acid
PubChem CID168838111
Molecular FormulaC18H29BrN2O2
Molecular Weight385.35 g/mol
Exact Mass384.14
IUPAC Name1-(3-bromocyclohexyl)-2,3,4,4a,4b,5,6,7,8,8a,9,9a-dodecahydro-1H-pyrido[3,4-b]indole-3-carboxylic acid
SMILESO=C(O)C1CC2C3CCCCC3NC2C(C2CCCC(Br)C2)N1
InChIInChI=1S/C18H29BrN2O2/c19-11-5-3-4-10(8-11)16-17-13(9-15(21-16)18(22)23)12-6-1-2-7-14(12)20-17/h10-17,20-21H,1-9H2,(H,22,23)
InChIKeyXGUOKDYKSDINJQ-UHFFFAOYSA-N
XLogP2.90
TPSA61.36 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.35
LogP ≤ 52.90
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 1-(3-bromocyclohexyl)-2,3,4,4a,4b,5,6,7,8,8a,9,9a-dodecahydro-1H-pyrido[3,4-b]indole-3-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-(3-bromocyclohexyl)-2,3,4,4a,4b,5,6,7,8,8a,9,9a-dodecahydro-1H-pyrido[3,4-b]indole-3-carboxylic acid?
The IUPAC name of 1-(3-bromocyclohexyl)-2,3,4,4a,4b,5,6,7,8,8a,9,9a-dodecahydro-1H-pyrido[3,4-b]indole-3-carboxylic acid (CID 168838111) is 1-(3-bromocyclohexyl)-2,3,4,4a,4b,5,6,7,8,8a,9,9a-dodecahydro-1H-pyrido[3,4-b]indole-3-carboxylic acid.
What is the SMILES notation for 1-(3-bromocyclohexyl)-2,3,4,4a,4b,5,6,7,8,8a,9,9a-dodecahydro-1H-pyrido[3,4-b]indole-3-carboxylic acid?
The canonical SMILES for 1-(3-bromocyclohexyl)-2,3,4,4a,4b,5,6,7,8,8a,9,9a-dodecahydro-1H-pyrido[3,4-b]indole-3-carboxylic acid is O=C(O)C1CC2C3CCCCC3NC2C(C2CCCC(Br)C2)N1.
What is the InChIKey of 1-(3-bromocyclohexyl)-2,3,4,4a,4b,5,6,7,8,8a,9,9a-dodecahydro-1H-pyrido[3,4-b]indole-3-carboxylic acid?
The InChIKey is XGUOKDYKSDINJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H29BrN2O2/c19-11-5-3-4-10(8-11)16-17-13(9-15(21-16)18(22)23)12-6-1-2-7-14(12)20-17/h10-17,20-21H,1-9H2,(H,22,23).
What are the key properties of 1-(3-bromocyclohexyl)-2,3,4,4a,4b,5,6,7,8,8a,9,9a-dodecahydro-1H-pyrido[3,4-b]indole-3-carboxylic acid?
1-(3-bromocyclohexyl)-2,3,4,4a,4b,5,6,7,8,8a,9,9a-dodecahydro-1H-pyrido[3,4-b]indole-3-carboxylic acid has a molecular weight of 385.35 g/mol, XLogP of 2.90, 2 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-bromocyclohexyl)-2,3,4,4a,4b,5,6,7,8,8a,9,9a-dodecahydro-1H-pyrido[3,4-b]indole-3-carboxylic acid is sourced from PubChem (CID 168838111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).