2-(1,3-benzodioxol-4-ylmethyl)-1-ethyl-1,3,4,9-tetrahydropyrido[3,4-b]indole

C21H22N2O2 — CID 4521698

IUPAC2-(1,3-benzodioxol-4-ylmethyl)-1-ethyl-1,3,4,9-tetrahydropyrido[3,4-b]indole
SMILESCCC1c2[nH]c3ccccc3c2CCN1Cc1cccc2c1OCO2
InChIInChI=1S/C21H22N2O2/c1-2-18-20-16(15-7-3-4-8-17(15)22-20)10-11-23(18)12-14-6-5-9-19-21(14)25-13-24-19/h3-9,18,22H,2,10-13H2,1H3
InChIKeyNAPNDIWULGEXNM-UHFFFAOYSA-N
MW334.42 g/mol
LogP4.41
Rot. Bonds3

About 2-(1,3-benzodioxol-4-ylmethyl)-1-ethyl-1,3,4,9-tetrahydropyrido[3,4-b]indole

2-(1,3-benzodioxol-4-ylmethyl)-1-ethyl-1,3,4,9-tetrahydropyrido[3,4-b]indole (PubChem CID 4521698) has the molecular formula C21H22N2O2 and a molecular weight of 334.42 g/mol. Its IUPAC name is 2-(1,3-benzodioxol-4-ylmethyl)-1-ethyl-1,3,4,9-tetrahydropyrido[3,4-b]indole.

Molecular Properties

Compound Name2-(1,3-benzodioxol-4-ylmethyl)-1-ethyl-1,3,4,9-tetrahydropyrido[3,4-b]indole
PubChem CID4521698
Molecular FormulaC21H22N2O2
Molecular Weight334.42 g/mol
Exact Mass334.17
IUPAC Name2-(1,3-benzodioxol-4-ylmethyl)-1-ethyl-1,3,4,9-tetrahydropyrido[3,4-b]indole
SMILESCCC1c2[nH]c3ccccc3c2CCN1Cc1cccc2c1OCO2
InChIInChI=1S/C21H22N2O2/c1-2-18-20-16(15-7-3-4-8-17(15)22-20)10-11-23(18)12-14-6-5-9-19-21(14)25-13-24-19/h3-9,18,22H,2,10-13H2,1H3
InChIKeyNAPNDIWULGEXNM-UHFFFAOYSA-N
XLogP4.41
TPSA37.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.42
LogP ≤ 54.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(1R)-1-ethyl-2-(naphthalen-1-ylmethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole
CID 71567690
(1R)-1-ethyl-6-fluoro-2-(naphthalen-1-ylmethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole
CID 71567707
(1R)-1-ethyl-6-methoxy-2-(naphthalen-1-ylmethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole
CID 71567703
2-benzyl-1-hexyl-1,3,4,9-tetrahydropyrido[3,4-b]indole
CID 101495867
2-benzyl-1-(2-phenylethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole
CID 102237020
2-(2-benzyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl)acetic acid
CID 68562428
17,19-dioxa-3,13-diazahexacyclo[11.11.0.02,10.04,9.015,23.016,20]tetracosa-2(10),4,6,8,15(23),16(20),21-heptaen-14-one
CID 102270496
2-benzyl-1-[2-(2,4,10-trioxatricyclo[3.3.1.13,7]decan-3-yl)ethyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole
CID 11102063
[5-[[1-(2-methylpropyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]methyl]furan-2-yl]methanol
CID 45231861
1-(6-methyl-2-pyridinyl)-2-(quinoxalin-5-ylmethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole
CID 45207763
3-[(1S)-2-(quinoxalin-5-ylmethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenol
CID 25278325
3-(1,3-benzodioxol-5-yl)-5-[(1-propan-2-yl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)methyl]-1,2,4-oxadiazole
CID 45192791

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-benzodioxol-4-ylmethyl)-1-ethyl-1,3,4,9-tetrahydropyrido[3,4-b]indole?
The IUPAC name of 2-(1,3-benzodioxol-4-ylmethyl)-1-ethyl-1,3,4,9-tetrahydropyrido[3,4-b]indole (CID 4521698) is 2-(1,3-benzodioxol-4-ylmethyl)-1-ethyl-1,3,4,9-tetrahydropyrido[3,4-b]indole.
What is the SMILES notation for 2-(1,3-benzodioxol-4-ylmethyl)-1-ethyl-1,3,4,9-tetrahydropyrido[3,4-b]indole?
The canonical SMILES for 2-(1,3-benzodioxol-4-ylmethyl)-1-ethyl-1,3,4,9-tetrahydropyrido[3,4-b]indole is CCC1c2[nH]c3ccccc3c2CCN1Cc1cccc2c1OCO2.
What is the InChIKey of 2-(1,3-benzodioxol-4-ylmethyl)-1-ethyl-1,3,4,9-tetrahydropyrido[3,4-b]indole?
The InChIKey is NAPNDIWULGEXNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N2O2/c1-2-18-20-16(15-7-3-4-8-17(15)22-20)10-11-23(18)12-14-6-5-9-19-21(14)25-13-24-19/h3-9,18,22H,2,10-13H2,1H3.
What are the key properties of 2-(1,3-benzodioxol-4-ylmethyl)-1-ethyl-1,3,4,9-tetrahydropyrido[3,4-b]indole?
2-(1,3-benzodioxol-4-ylmethyl)-1-ethyl-1,3,4,9-tetrahydropyrido[3,4-b]indole has a molecular weight of 334.42 g/mol, XLogP of 4.41, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-benzodioxol-4-ylmethyl)-1-ethyl-1,3,4,9-tetrahydropyrido[3,4-b]indole is sourced from PubChem (CID 4521698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).