1-[(4aR,9bS)-2-(2-phenylethyl)-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indol-5-yl]propan-1-one

C22H26N2O — CID 3046356

IUPAC1-[(4aR,9bS)-2-(2-phenylethyl)-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indol-5-yl]propan-1-one
SMILESCCC(=O)N1c2ccccc2[C@H]2CN(CCc3ccccc3)CC[C@H]21
InChIInChI=1S/C22H26N2O/c1-2-22(25)24-20-11-7-6-10-18(20)19-16-23(15-13-21(19)24)14-12-17-8-4-3-5-9-17/h3-11,19,21H,2,12-16H2,1H3/t19-,21-/m1/s1
InChIKeyKIEDKQOTIJJPES-TZIWHRDSSA-N
MW334.46 g/mol
LogP3.84
Rot. Bonds4

About 1-[(4aR,9bS)-2-(2-phenylethyl)-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indol-5-yl]propan-1-one

1-[(4aR,9bS)-2-(2-phenylethyl)-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indol-5-yl]propan-1-one (PubChem CID 3046356) has the molecular formula C22H26N2O and a molecular weight of 334.46 g/mol. Its IUPAC name is 1-[(4aR,9bS)-2-(2-phenylethyl)-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indol-5-yl]propan-1-one.

Molecular Properties

Compound Name1-[(4aR,9bS)-2-(2-phenylethyl)-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indol-5-yl]propan-1-one
PubChem CID3046356
Molecular FormulaC22H26N2O
Molecular Weight334.46 g/mol
Exact Mass334.20
IUPAC Name1-[(4aR,9bS)-2-(2-phenylethyl)-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indol-5-yl]propan-1-one
SMILESCCC(=O)N1c2ccccc2[C@H]2CN(CCc3ccccc3)CC[C@H]21
InChIInChI=1S/C22H26N2O/c1-2-22(25)24-20-11-7-6-10-18(20)19-16-23(15-13-21(19)24)14-12-17-8-4-3-5-9-17/h3-11,19,21H,2,12-16H2,1H3/t19-,21-/m1/s1
InChIKeyKIEDKQOTIJJPES-TZIWHRDSSA-N
XLogP3.84
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.46
LogP ≤ 53.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-[(4aR,9bS)-2-(2-phenylethyl)-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indol-5-yl]propan-1-one?
The IUPAC name of 1-[(4aR,9bS)-2-(2-phenylethyl)-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indol-5-yl]propan-1-one (CID 3046356) is 1-[(4aR,9bS)-2-(2-phenylethyl)-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indol-5-yl]propan-1-one.
What is the SMILES notation for 1-[(4aR,9bS)-2-(2-phenylethyl)-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indol-5-yl]propan-1-one?
The canonical SMILES for 1-[(4aR,9bS)-2-(2-phenylethyl)-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indol-5-yl]propan-1-one is CCC(=O)N1c2ccccc2[C@H]2CN(CCc3ccccc3)CC[C@H]21.
What is the InChIKey of 1-[(4aR,9bS)-2-(2-phenylethyl)-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indol-5-yl]propan-1-one?
The InChIKey is KIEDKQOTIJJPES-TZIWHRDSSA-N. The full InChI is InChI=1S/C22H26N2O/c1-2-22(25)24-20-11-7-6-10-18(20)19-16-23(15-13-21(19)24)14-12-17-8-4-3-5-9-17/h3-11,19,21H,2,12-16H2,1H3/t19-,21-/m1/s1.
What are the key properties of 1-[(4aR,9bS)-2-(2-phenylethyl)-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indol-5-yl]propan-1-one?
1-[(4aR,9bS)-2-(2-phenylethyl)-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indol-5-yl]propan-1-one has a molecular weight of 334.46 g/mol, XLogP of 3.84, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4aR,9bS)-2-(2-phenylethyl)-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indol-5-yl]propan-1-one is sourced from PubChem (CID 3046356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).