1-[2-(1-azacycloundec-6-en-1-yl)ethyl]-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole

C23H33N3 — CID 74052654

IUPAC1-[2-(1-azacycloundec-6-en-1-yl)ethyl]-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole
SMILESC1=CCCCCN(CCC2NCCc3c2[nH]c2ccccc32)CCCC1
InChIInChI=1S/C23H33N3/c1-2-4-6-10-17-26(16-9-5-3-1)18-14-22-23-20(13-15-24-22)19-11-7-8-12-21(19)25-23/h1-2,7-8,11-12,22,24-25H,3-6,9-10,13-18H2
InChIKeyDHONBOQKWNCGKC-UHFFFAOYSA-N
MW351.54 g/mol
LogP4.96
Rot. Bonds3

About 1-[2-(1-azacycloundec-6-en-1-yl)ethyl]-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole

1-[2-(1-azacycloundec-6-en-1-yl)ethyl]-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole (PubChem CID 74052654) has the molecular formula C23H33N3 and a molecular weight of 351.54 g/mol. Its IUPAC name is 1-[2-(1-azacycloundec-6-en-1-yl)ethyl]-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole.

Molecular Properties

Compound Name1-[2-(1-azacycloundec-6-en-1-yl)ethyl]-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole
PubChem CID74052654
Molecular FormulaC23H33N3
Molecular Weight351.54 g/mol
Exact Mass351.27
IUPAC Name1-[2-(1-azacycloundec-6-en-1-yl)ethyl]-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole
SMILESC1=CCCCCN(CCC2NCCc3c2[nH]c2ccccc32)CCCC1
InChIInChI=1S/C23H33N3/c1-2-4-6-10-17-26(16-9-5-3-1)18-14-22-23-20(13-15-24-22)19-11-7-8-12-21(19)25-23/h1-2,7-8,11-12,22,24-25H,3-6,9-10,13-18H2
InChIKeyDHONBOQKWNCGKC-UHFFFAOYSA-N
XLogP4.96
TPSA31.06 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.54
LogP ≤ 54.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-[2-[(1S)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl]ethyl]morpholine
CID 171396484
2-(2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl)ethanamine;dihydrochloride
CID 132585352
N,N-dimethyl-1-(2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl)methanamine
CID 10014060
2-[3-(2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl)propyl]guanidine
CID 14162516
2-(2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl)acetamide
CID 86001661
(1S)-1-[2-(3,4-dimethoxyphenyl)ethyl]-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole
CID 135054905
1-[(2-nitrophenyl)methyl]-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole
CID 15293063
1-ethynyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole
CID 14946832
(1S)-1-[(3,4-dimethoxyphenyl)methyl]-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole
CID 6919090
1-methyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole;hydrochloride
CID 6419924
(1S,2R,4R,5Z,12R,13S,16Z)-25-(2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl)-11,22-diazapentacyclo[11.11.2.12,22.02,12.04,11]heptacosa-5,16,25-trien-13-ol
CID 6450527
(1S,2R,12R,13S)-25-(2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl)-11,22-diazapentacyclo[11.11.2.12,22.02,12.04,11]heptacosa-5,16,25-trien-13-ol
CID 91153302

Frequently Asked Questions

What is the IUPAC name of 1-[2-(1-azacycloundec-6-en-1-yl)ethyl]-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole?
The IUPAC name of 1-[2-(1-azacycloundec-6-en-1-yl)ethyl]-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole (CID 74052654) is 1-[2-(1-azacycloundec-6-en-1-yl)ethyl]-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole.
What is the SMILES notation for 1-[2-(1-azacycloundec-6-en-1-yl)ethyl]-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole?
The canonical SMILES for 1-[2-(1-azacycloundec-6-en-1-yl)ethyl]-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole is C1=CCCCCN(CCC2NCCc3c2[nH]c2ccccc32)CCCC1.
What is the InChIKey of 1-[2-(1-azacycloundec-6-en-1-yl)ethyl]-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole?
The InChIKey is DHONBOQKWNCGKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H33N3/c1-2-4-6-10-17-26(16-9-5-3-1)18-14-22-23-20(13-15-24-22)19-11-7-8-12-21(19)25-23/h1-2,7-8,11-12,22,24-25H,3-6,9-10,13-18H2.
What are the key properties of 1-[2-(1-azacycloundec-6-en-1-yl)ethyl]-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole?
1-[2-(1-azacycloundec-6-en-1-yl)ethyl]-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole has a molecular weight of 351.54 g/mol, XLogP of 4.96, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(1-azacycloundec-6-en-1-yl)ethyl]-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole is sourced from PubChem (CID 74052654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).