6-chloro-1-methyl-1,2-dihydrobenzo[e]indole-3-carboximidamide

C14H14ClN3 — CID 155408366

IUPAC6-chloro-1-methyl-1,2-dihydrobenzo[e]indole-3-carboximidamide
SMILES[H]/N=C(\N)N1CC(C)c2c1ccc1c(Cl)cccc21
InChIInChI=1S/C14H14ClN3/c1-8-7-18(14(16)17)12-6-5-9-10(13(8)12)3-2-4-11(9)15/h2-6,8H,7H2,1H3,(H3,16,17)
InChIKeyLMQZHSDPBOPUCU-UHFFFAOYSA-N
MW259.74 g/mol
LogP3.31
Rot. Bonds

About 6-chloro-1-methyl-1,2-dihydrobenzo[e]indole-3-carboximidamide

6-chloro-1-methyl-1,2-dihydrobenzo[e]indole-3-carboximidamide (PubChem CID 155408366) has the molecular formula C14H14ClN3 and a molecular weight of 259.74 g/mol. Its IUPAC name is 6-chloro-1-methyl-1,2-dihydrobenzo[e]indole-3-carboximidamide.

Molecular Properties

Compound Name6-chloro-1-methyl-1,2-dihydrobenzo[e]indole-3-carboximidamide
PubChem CID155408366
Molecular FormulaC14H14ClN3
Molecular Weight259.74 g/mol
Exact Mass259.09
IUPAC Name6-chloro-1-methyl-1,2-dihydrobenzo[e]indole-3-carboximidamide
SMILES[H]/N=C(\N)N1CC(C)c2c1ccc1c(Cl)cccc21
InChIInChI=1S/C14H14ClN3/c1-8-7-18(14(16)17)12-6-5-9-10(13(8)12)3-2-4-11(9)15/h2-6,8H,7H2,1H3,(H3,16,17)
InChIKeyLMQZHSDPBOPUCU-UHFFFAOYSA-N
XLogP3.31
TPSA53.11 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.74
LogP ≤ 53.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-chloro-1-methyl-1,2-dihydrobenzo[e]indole-3-carboximidamide?
The IUPAC name of 6-chloro-1-methyl-1,2-dihydrobenzo[e]indole-3-carboximidamide (CID 155408366) is 6-chloro-1-methyl-1,2-dihydrobenzo[e]indole-3-carboximidamide.
What is the SMILES notation for 6-chloro-1-methyl-1,2-dihydrobenzo[e]indole-3-carboximidamide?
The canonical SMILES for 6-chloro-1-methyl-1,2-dihydrobenzo[e]indole-3-carboximidamide is [H]/N=C(\N)N1CC(C)c2c1ccc1c(Cl)cccc21.
What is the InChIKey of 6-chloro-1-methyl-1,2-dihydrobenzo[e]indole-3-carboximidamide?
The InChIKey is LMQZHSDPBOPUCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14ClN3/c1-8-7-18(14(16)17)12-6-5-9-10(13(8)12)3-2-4-11(9)15/h2-6,8H,7H2,1H3,(H3,16,17).
What are the key properties of 6-chloro-1-methyl-1,2-dihydrobenzo[e]indole-3-carboximidamide?
6-chloro-1-methyl-1,2-dihydrobenzo[e]indole-3-carboximidamide has a molecular weight of 259.74 g/mol, XLogP of 3.31, 0 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-1-methyl-1,2-dihydrobenzo[e]indole-3-carboximidamide is sourced from PubChem (CID 155408366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).