(2S)-1-(3,4-dimethoxy-2-methyl-8a,9-dihydro-4bH-carbazol-1-yl)propan-2-ol

C18H23NO3 — CID 135022176

IUPAC(2S)-1-(3,4-dimethoxy-2-methyl-8a,9-dihydro-4bH-carbazol-1-yl)propan-2-ol
SMILESCOc1c(C)c(C[C@H](C)O)c2c(c1OC)C1C=CC=CC1N2
InChIInChI=1S/C18H23NO3/c1-10(20)9-13-11(2)17(21-3)18(22-4)15-12-7-5-6-8-14(12)19-16(13)15/h5-8,10,12,14,19-20H,9H2,1-4H3/t10-,12?,14?/m0/s1
InChIKeyVGDASLNLSWUUIO-JKDOVBDQSA-N
MW301.39 g/mol
LogP2.94
Rot. Bonds4

About (2S)-1-(3,4-dimethoxy-2-methyl-8a,9-dihydro-4bH-carbazol-1-yl)propan-2-ol

(2S)-1-(3,4-dimethoxy-2-methyl-8a,9-dihydro-4bH-carbazol-1-yl)propan-2-ol (PubChem CID 135022176) has the molecular formula C18H23NO3 and a molecular weight of 301.39 g/mol. Its IUPAC name is (2S)-1-(3,4-dimethoxy-2-methyl-8a,9-dihydro-4bH-carbazol-1-yl)propan-2-ol.

Molecular Properties

Compound Name(2S)-1-(3,4-dimethoxy-2-methyl-8a,9-dihydro-4bH-carbazol-1-yl)propan-2-ol
PubChem CID135022176
Molecular FormulaC18H23NO3
Molecular Weight301.39 g/mol
Exact Mass301.17
IUPAC Name(2S)-1-(3,4-dimethoxy-2-methyl-8a,9-dihydro-4bH-carbazol-1-yl)propan-2-ol
SMILESCOc1c(C)c(C[C@H](C)O)c2c(c1OC)C1C=CC=CC1N2
InChIInChI=1S/C18H23NO3/c1-10(20)9-13-11(2)17(21-3)18(22-4)15-12-7-5-6-8-14(12)19-16(13)15/h5-8,10,12,14,19-20H,9H2,1-4H3/t10-,12?,14?/m0/s1
InChIKeyVGDASLNLSWUUIO-JKDOVBDQSA-N
XLogP2.94
TPSA50.72 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.39
LogP ≤ 52.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Related Compounds

[(2S)-1-(3,4-dimethoxy-2-methyl-8a,9-dihydro-4bH-carbazol-1-yl)propan-2-yl] acetate
CID 56834303
[(2R)-1-[(4bR,8aR)-3,4-dimethoxy-2-methyl-8a,9-dihydro-4bH-carbazol-1-yl]propan-2-yl] acetate;carbon monoxide;iron
CID 134982032
4-(Butylamino)-6,7-dimethoxy-3-methyl-2-naphthol
CID 5347116
3-[5-(benzylamino)-2,2,4,6-tetramethyl-3H-1-benzofuran-7-yl]propan-1-ol
CID 19781082
3-[5-(benzylamino)-2,2,4-trimethyl-6-propan-2-yl-3H-1-benzofuran-7-yl]propan-1-ol
CID 19781097
[7-Methoxy-4,6-dimethyl-3-(4-propan-2-ylphenyl)-2,3-dihydro-1-benzofuran-5-yl]carbamic acid
CID 23113900
N-(2-Hydroxyethyl)-N'-(3-(4-isopropylphenyl)-7-methoxy-4,6-dimethyl-2,3-dihydro-1-benzofuran-5-yl)urea
CID 23114002
1-(7-Methoxy-2,4,6-trimethyl-2,3-dihydro-1-benzofuran-5-yl)piperazine
CID 66759462
1-(7-Ethoxy-2,4,6-trimethyl-2,3-dihydro-1-benzofuran-5-yl)piperazine
CID 66759671
1-(7-Methoxy-2,2,4,6-tetramethyl-2,3-dihydro-1-benzofuran-5-yl)piperazine
CID 66760421
(13R)-8-methoxy-6-methyl-10-oxa-4-azatetracyclo[7.6.1.01,11.05,16]hexadeca-5(16),6,8,14-tetraen-13-ol
CID 71209941
(12R)-7-methoxy-5-methyl-9-oxa-3-azatetracyclo[6.6.1.01,10.04,15]pentadeca-4(15),5,7,13-tetraen-12-ol
CID 71215713

Frequently Asked Questions

What is the IUPAC name of (2S)-1-(3,4-dimethoxy-2-methyl-8a,9-dihydro-4bH-carbazol-1-yl)propan-2-ol?
The IUPAC name of (2S)-1-(3,4-dimethoxy-2-methyl-8a,9-dihydro-4bH-carbazol-1-yl)propan-2-ol (CID 135022176) is (2S)-1-(3,4-dimethoxy-2-methyl-8a,9-dihydro-4bH-carbazol-1-yl)propan-2-ol.
What is the SMILES notation for (2S)-1-(3,4-dimethoxy-2-methyl-8a,9-dihydro-4bH-carbazol-1-yl)propan-2-ol?
The canonical SMILES for (2S)-1-(3,4-dimethoxy-2-methyl-8a,9-dihydro-4bH-carbazol-1-yl)propan-2-ol is COc1c(C)c(C[C@H](C)O)c2c(c1OC)C1C=CC=CC1N2.
What is the InChIKey of (2S)-1-(3,4-dimethoxy-2-methyl-8a,9-dihydro-4bH-carbazol-1-yl)propan-2-ol?
The InChIKey is VGDASLNLSWUUIO-JKDOVBDQSA-N. The full InChI is InChI=1S/C18H23NO3/c1-10(20)9-13-11(2)17(21-3)18(22-4)15-12-7-5-6-8-14(12)19-16(13)15/h5-8,10,12,14,19-20H,9H2,1-4H3/t10-,12?,14?/m0/s1.
What are the key properties of (2S)-1-(3,4-dimethoxy-2-methyl-8a,9-dihydro-4bH-carbazol-1-yl)propan-2-ol?
(2S)-1-(3,4-dimethoxy-2-methyl-8a,9-dihydro-4bH-carbazol-1-yl)propan-2-ol has a molecular weight of 301.39 g/mol, XLogP of 2.94, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-(3,4-dimethoxy-2-methyl-8a,9-dihydro-4bH-carbazol-1-yl)propan-2-ol is sourced from PubChem (CID 135022176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).