N-(6,7,8,9,10,11-hexahydro-5H-cycloocta[b]indol-2-ylmethyl)-3-(5-methyl-1H-1,2,4-triazol-3-yl)propanamide

C21H27N5O — CID 70746156

IUPACN-(6,7,8,9,10,11-hexahydro-5H-cycloocta[b]indol-2-ylmethyl)-3-(5-methyl-1H-1,2,4-triazol-3-yl)propanamide
SMILESCc1nc(CCC(=O)NCc2ccc3[nH]c4c(c3c2)CCCCCC4)n[nH]1
InChIInChI=1S/C21H27N5O/c1-14-23-20(26-25-14)10-11-21(27)22-13-15-8-9-19-17(12-15)16-6-4-2-3-5-7-18(16)24-19/h8-9,12,24H,2-7,10-11,13H2,1H3,(H,22,27)(H,23,25,26)
InChIKeyMKSQRIPNGXMDGM-UHFFFAOYSA-N
MW365.48 g/mol
LogP3.50
Rot. Bonds5

About N-(6,7,8,9,10,11-hexahydro-5H-cycloocta[b]indol-2-ylmethyl)-3-(5-methyl-1H-1,2,4-triazol-3-yl)propanamide

N-(6,7,8,9,10,11-hexahydro-5H-cycloocta[b]indol-2-ylmethyl)-3-(5-methyl-1H-1,2,4-triazol-3-yl)propanamide (PubChem CID 70746156) has the molecular formula C21H27N5O and a molecular weight of 365.48 g/mol. Its IUPAC name is N-(6,7,8,9,10,11-hexahydro-5H-cycloocta[b]indol-2-ylmethyl)-3-(5-methyl-1H-1,2,4-triazol-3-yl)propanamide.

Molecular Properties

Compound NameN-(6,7,8,9,10,11-hexahydro-5H-cycloocta[b]indol-2-ylmethyl)-3-(5-methyl-1H-1,2,4-triazol-3-yl)propanamide
PubChem CID70746156
Molecular FormulaC21H27N5O
Molecular Weight365.48 g/mol
Exact Mass365.22
IUPAC NameN-(6,7,8,9,10,11-hexahydro-5H-cycloocta[b]indol-2-ylmethyl)-3-(5-methyl-1H-1,2,4-triazol-3-yl)propanamide
SMILESCc1nc(CCC(=O)NCc2ccc3[nH]c4c(c3c2)CCCCCC4)n[nH]1
InChIInChI=1S/C21H27N5O/c1-14-23-20(26-25-14)10-11-21(27)22-13-15-8-9-19-17(12-15)16-6-4-2-3-5-7-18(16)24-19/h8-9,12,24H,2-7,10-11,13H2,1H3,(H,22,27)(H,23,25,26)
InChIKeyMKSQRIPNGXMDGM-UHFFFAOYSA-N
XLogP3.50
TPSA86.46 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.48
LogP ≤ 53.50
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N,N-dimethyl-2-[5-[(1-methyl-1,2,4-triazol-3-yl)methyl]-1H-indol-3-yl]ethanamine
CID 10016692
N,N-dimethyl-2-[5-[(2-methyl-1,2,4-triazol-3-yl)methyl]-1H-indol-3-yl]ethanamine
CID 10379100
2-amino-N-((R)-1-(5-benzyl-4-hexyl-4H-1,2,4-triazol-3-yl)-2-(1H-indol-3-yl)ethyl)-2-methylpropanamide
CID 16204226
N,N-dimethyl-2-[5-[(4-methyl-1,2,4-triazol-3-yl)methyl]-1H-indol-3-yl]ethanamine
CID 10379099
1-(6-methylpyridin-2-yl)-2-[(5-phenyl-4H-1,2,4-triazol-3-yl)acetyl]-2,3,4,9-tetrahydro-1H-beta-carboline
CID 16187825
N-Benzyl-2-[4-ethyl-5-(2-methyl-1H-indol-3-ylmethyl)-4H-[1,2,4]triazol-3-ylsulfanyl]-acetamide
CID 1094857
N,N-dimethyl-3-[5-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]-1H-indol-3-yl]cyclobutan-1-amine
CID 10852406
(R)-N-(1-(5-((1H-indol-3-yl)methyl)-4H-1,2,4-triazol-3-yl)-2-(1H-indol-3-yl)ethyl)-2-amino-2-methylpropanamide
CID 16113584
2-{[5-(2,3-dimethyl-1H-indol-5-yl)-4-ethyl-4H-1,2,4-triazol-3-yl]thio}acetamide
CID 758292
1-(6-methyl-2-pyridinyl)-2-[(3-methyl-1H-1,2,4-triazol-5-yl)acetyl]-2,3,4,9-tetrahydro-1H-beta-carboline
CID 16190056
N-{[2-(2-fluorophenyl)-3-methyl-1H-indol-5-yl]methyl}-3-(4H-1,2,4-triazol-4-yl)propanamide
CID 56868737
N-{[2-(2-Fluorophenyl)-3-methyl-1H-indol-5-YL]methyl}-3-(5-methyl-1H-1,2,4-triazol-3-YL)propanamide
CID 70769039

Frequently Asked Questions

What is the IUPAC name of N-(6,7,8,9,10,11-hexahydro-5H-cycloocta[b]indol-2-ylmethyl)-3-(5-methyl-1H-1,2,4-triazol-3-yl)propanamide?
The IUPAC name of N-(6,7,8,9,10,11-hexahydro-5H-cycloocta[b]indol-2-ylmethyl)-3-(5-methyl-1H-1,2,4-triazol-3-yl)propanamide (CID 70746156) is N-(6,7,8,9,10,11-hexahydro-5H-cycloocta[b]indol-2-ylmethyl)-3-(5-methyl-1H-1,2,4-triazol-3-yl)propanamide.
What is the SMILES notation for N-(6,7,8,9,10,11-hexahydro-5H-cycloocta[b]indol-2-ylmethyl)-3-(5-methyl-1H-1,2,4-triazol-3-yl)propanamide?
The canonical SMILES for N-(6,7,8,9,10,11-hexahydro-5H-cycloocta[b]indol-2-ylmethyl)-3-(5-methyl-1H-1,2,4-triazol-3-yl)propanamide is Cc1nc(CCC(=O)NCc2ccc3[nH]c4c(c3c2)CCCCCC4)n[nH]1.
What is the InChIKey of N-(6,7,8,9,10,11-hexahydro-5H-cycloocta[b]indol-2-ylmethyl)-3-(5-methyl-1H-1,2,4-triazol-3-yl)propanamide?
The InChIKey is MKSQRIPNGXMDGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N5O/c1-14-23-20(26-25-14)10-11-21(27)22-13-15-8-9-19-17(12-15)16-6-4-2-3-5-7-18(16)24-19/h8-9,12,24H,2-7,10-11,13H2,1H3,(H,22,27)(H,23,25,26).
What are the key properties of N-(6,7,8,9,10,11-hexahydro-5H-cycloocta[b]indol-2-ylmethyl)-3-(5-methyl-1H-1,2,4-triazol-3-yl)propanamide?
N-(6,7,8,9,10,11-hexahydro-5H-cycloocta[b]indol-2-ylmethyl)-3-(5-methyl-1H-1,2,4-triazol-3-yl)propanamide has a molecular weight of 365.48 g/mol, XLogP of 3.50, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(6,7,8,9,10,11-hexahydro-5H-cycloocta[b]indol-2-ylmethyl)-3-(5-methyl-1H-1,2,4-triazol-3-yl)propanamide is sourced from PubChem (CID 70746156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).