[5-[[1-(2-methylpropyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]methyl]furan-2-yl]methanol

C21H26N2O2 — CID 45231861

IUPAC[5-[[1-(2-methylpropyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]methyl]furan-2-yl]methanol
SMILESCC(C)CC1c2[nH]c3ccccc3c2CCN1Cc1ccc(CO)o1
InChIInChI=1S/C21H26N2O2/c1-14(2)11-20-21-18(17-5-3-4-6-19(17)22-21)9-10-23(20)12-15-7-8-16(13-24)25-15/h3-8,14,20,22,24H,9-13H2,1-2H3
InChIKeyMWIBYGLUVKLSAV-UHFFFAOYSA-N
MW338.45 g/mol
LogP4.40
Rot. Bonds5

About [5-[[1-(2-methylpropyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]methyl]furan-2-yl]methanol

[5-[[1-(2-methylpropyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]methyl]furan-2-yl]methanol (PubChem CID 45231861) has the molecular formula C21H26N2O2 and a molecular weight of 338.45 g/mol. Its IUPAC name is [5-[[1-(2-methylpropyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]methyl]furan-2-yl]methanol.

Molecular Properties

Compound Name[5-[[1-(2-methylpropyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]methyl]furan-2-yl]methanol
PubChem CID45231861
Molecular FormulaC21H26N2O2
Molecular Weight338.45 g/mol
Exact Mass338.20
IUPAC Name[5-[[1-(2-methylpropyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]methyl]furan-2-yl]methanol
SMILESCC(C)CC1c2[nH]c3ccccc3c2CCN1Cc1ccc(CO)o1
InChIInChI=1S/C21H26N2O2/c1-14(2)11-20-21-18(17-5-3-4-6-19(17)22-21)9-10-23(20)12-15-7-8-16(13-24)25-15/h3-8,14,20,22,24H,9-13H2,1-2H3
InChIKeyMWIBYGLUVKLSAV-UHFFFAOYSA-N
XLogP4.40
TPSA52.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.45
LogP ≤ 54.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

[5-[[1-(4-ethylphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]methyl]furan-2-yl]methanol
CID 45223486
[5-[[1-(4-methoxy-3-methylphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]methyl]furan-2-yl]methanol
CID 45242680
4-[1-(2,2-dimethoxyethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]butan-2-one
CID 23239772
(3-methylfuran-2-yl)-[1-(2-methylpropyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]methanone
CID 45170148
1-[4-[1-(2-methylpropyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbonyl]piperidin-1-yl]ethanone
CID 126459931
3-methyl-N-[2-[1-(2-methylpropyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2-oxoethyl]butanamide
CID 145281630
2-(2-benzyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl)acetic acid
CID 68562428
(4-ethylcyclohexyl)-[1-(2-methylpropyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]methanone
CID 145281617
2,2-dimethyl-N-[2-[1-(2-methylpropyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2-oxoethyl]propanamide
CID 126738699
2-[[5-(methoxymethyl)furan-2-yl]methyl]-1-(2-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole
CID 45174023
1-[(1S)-1-(2-methylpropyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2-(1,2,4-triazol-1-yl)ethanone
CID 25294097
2-cyclobutylidene-N-methyl-2-[1-(2-methylpropyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]ethanamine
CID 142446304

Frequently Asked Questions

What is the IUPAC name of [5-[[1-(2-methylpropyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]methyl]furan-2-yl]methanol?
The IUPAC name of [5-[[1-(2-methylpropyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]methyl]furan-2-yl]methanol (CID 45231861) is [5-[[1-(2-methylpropyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]methyl]furan-2-yl]methanol.
What is the SMILES notation for [5-[[1-(2-methylpropyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]methyl]furan-2-yl]methanol?
The canonical SMILES for [5-[[1-(2-methylpropyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]methyl]furan-2-yl]methanol is CC(C)CC1c2[nH]c3ccccc3c2CCN1Cc1ccc(CO)o1.
What is the InChIKey of [5-[[1-(2-methylpropyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]methyl]furan-2-yl]methanol?
The InChIKey is MWIBYGLUVKLSAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N2O2/c1-14(2)11-20-21-18(17-5-3-4-6-19(17)22-21)9-10-23(20)12-15-7-8-16(13-24)25-15/h3-8,14,20,22,24H,9-13H2,1-2H3.
What are the key properties of [5-[[1-(2-methylpropyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]methyl]furan-2-yl]methanol?
[5-[[1-(2-methylpropyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]methyl]furan-2-yl]methanol has a molecular weight of 338.45 g/mol, XLogP of 4.40, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[[1-(2-methylpropyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]methyl]furan-2-yl]methanol is sourced from PubChem (CID 45231861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).