1-(furan-2-ylmethylamino)-3-(6-methyl-1,2,3,4-tetrahydrocarbazol-9-yl)propan-2-ol;oxalic acid

C23H28N2O6 — CID 2952509

IUPAC1-(furan-2-ylmethylamino)-3-(6-methyl-1,2,3,4-tetrahydrocarbazol-9-yl)propan-2-ol;oxalic acid
SMILESCc1ccc2c(c1)c1c(n2CC(O)CNCc2ccco2)CCCC1.O=C(O)C(=O)O
InChIInChI=1S/C21H26N2O2.C2H2O4/c1-15-8-9-21-19(11-15)18-6-2-3-7-20(18)23(21)14-16(24)12-22-13-17-5-4-10-25-17;3-1(4)2(5)6/h4-5,8-11,16,22,24H,2-3,6-7,12-14H2,1H3;(H,3,4)(H,5,6)
InChIKeyRCADFIKPEGQTAT-UHFFFAOYSA-N
MW428.49 g/mol
LogP2.73
Rot. Bonds6

About 1-(furan-2-ylmethylamino)-3-(6-methyl-1,2,3,4-tetrahydrocarbazol-9-yl)propan-2-ol;oxalic acid

1-(furan-2-ylmethylamino)-3-(6-methyl-1,2,3,4-tetrahydrocarbazol-9-yl)propan-2-ol;oxalic acid (PubChem CID 2952509) has the molecular formula C23H28N2O6 and a molecular weight of 428.49 g/mol. Its IUPAC name is 1-(furan-2-ylmethylamino)-3-(6-methyl-1,2,3,4-tetrahydrocarbazol-9-yl)propan-2-ol;oxalic acid.

Molecular Properties

Compound Name1-(furan-2-ylmethylamino)-3-(6-methyl-1,2,3,4-tetrahydrocarbazol-9-yl)propan-2-ol;oxalic acid
PubChem CID2952509
Molecular FormulaC23H28N2O6
Molecular Weight428.49 g/mol
Exact Mass428.19
IUPAC Name1-(furan-2-ylmethylamino)-3-(6-methyl-1,2,3,4-tetrahydrocarbazol-9-yl)propan-2-ol;oxalic acid
SMILESCc1ccc2c(c1)c1c(n2CC(O)CNCc2ccco2)CCCC1.O=C(O)C(=O)O
InChIInChI=1S/C21H26N2O2.C2H2O4/c1-15-8-9-21-19(11-15)18-6-2-3-7-20(18)23(21)14-16(24)12-22-13-17-5-4-10-25-17;3-1(4)2(5)6/h4-5,8-11,16,22,24H,2-3,6-7,12-14H2,1H3;(H,3,4)(H,5,6)
InChIKeyRCADFIKPEGQTAT-UHFFFAOYSA-N
XLogP2.73
TPSA124.93 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.49
LogP ≤ 52.73
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

(2S)-1-(furan-2-ylmethylamino)-3-(2,3,5-trimethylindol-1-yl)propan-2-ol
CID 35583856
(2S)-1-(benzylamino)-3-(1,2,3,4-tetrahydrocarbazol-9-yl)propan-2-ol
CID 797018
1-(4-benzylpiperazin-1-yl)-3-(6-methyl-1,2,3,4-tetrahydrocarbazol-9-yl)propan-2-ol
CID 4525016
(2R)-1-(4-methylpiperidin-1-yl)-3-(6-methyl-1,2,3,4-tetrahydrocarbazol-9-yl)propan-2-ol
CID 961698
(2R)-1-(4-methylpiperidin-1-ium-1-yl)-3-(6-methyl-1,2,3,4-tetrahydrocarbazol-9-yl)propan-2-ol
CID 6957406
1-(furan-2-ylmethylamino)-3-(5-methyl-2-propan-2-ylphenoxy)propan-2-ol;oxalic acid
CID 18593406
1-(4-bromo-3,5-dimethylpyrazol-1-yl)-3-(6-methyl-1,2,3,4-tetrahydrocarbazol-9-yl)propan-2-ol
CID 2951754
1-(3,5-dimethylpyrazol-1-yl)-3-(furan-2-ylmethylamino)propan-2-ol
CID 3157338
1-[1-ethyl-5-[(2S)-3-(furan-2-ylmethylamino)-2-hydroxypropoxy]-2-methylindol-3-yl]ethanone
CID 42589657
N-methyl-3-(6-methyl-1,2,3,4-tetrahydrocarbazol-9-yl)propan-1-amine
CID 176964378
(2R)-1-(2,3-diphenylbenzo[g]indol-1-yl)-3-(furan-2-ylmethylamino)propan-2-ol
CID 1036576
(2R)-1-(furan-2-ylmethylamino)-3-(5-methyl-2-propan-2-ylphenoxy)propan-2-ol
CID 41300568

Frequently Asked Questions

What is the IUPAC name of 1-(furan-2-ylmethylamino)-3-(6-methyl-1,2,3,4-tetrahydrocarbazol-9-yl)propan-2-ol;oxalic acid?
The IUPAC name of 1-(furan-2-ylmethylamino)-3-(6-methyl-1,2,3,4-tetrahydrocarbazol-9-yl)propan-2-ol;oxalic acid (CID 2952509) is 1-(furan-2-ylmethylamino)-3-(6-methyl-1,2,3,4-tetrahydrocarbazol-9-yl)propan-2-ol;oxalic acid.
What is the SMILES notation for 1-(furan-2-ylmethylamino)-3-(6-methyl-1,2,3,4-tetrahydrocarbazol-9-yl)propan-2-ol;oxalic acid?
The canonical SMILES for 1-(furan-2-ylmethylamino)-3-(6-methyl-1,2,3,4-tetrahydrocarbazol-9-yl)propan-2-ol;oxalic acid is Cc1ccc2c(c1)c1c(n2CC(O)CNCc2ccco2)CCCC1.O=C(O)C(=O)O.
What is the InChIKey of 1-(furan-2-ylmethylamino)-3-(6-methyl-1,2,3,4-tetrahydrocarbazol-9-yl)propan-2-ol;oxalic acid?
The InChIKey is RCADFIKPEGQTAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N2O2.C2H2O4/c1-15-8-9-21-19(11-15)18-6-2-3-7-20(18)23(21)14-16(24)12-22-13-17-5-4-10-25-17;3-1(4)2(5)6/h4-5,8-11,16,22,24H,2-3,6-7,12-14H2,1H3;(H,3,4)(H,5,6).
What are the key properties of 1-(furan-2-ylmethylamino)-3-(6-methyl-1,2,3,4-tetrahydrocarbazol-9-yl)propan-2-ol;oxalic acid?
1-(furan-2-ylmethylamino)-3-(6-methyl-1,2,3,4-tetrahydrocarbazol-9-yl)propan-2-ol;oxalic acid has a molecular weight of 428.49 g/mol, XLogP of 2.73, 6 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(furan-2-ylmethylamino)-3-(6-methyl-1,2,3,4-tetrahydrocarbazol-9-yl)propan-2-ol;oxalic acid is sourced from PubChem (CID 2952509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).