11-methyl-2,3,4,5-tetrahydro-1H-[1,4]diazepino[1,2-a]indole

C13H16N2 — CID 12864595

IUPAC11-methyl-2,3,4,5-tetrahydro-1H-[1,4]diazepino[1,2-a]indole
SMILESCc1c2n(c3ccccc13)CCCNC2
InChIInChI=1S/C13H16N2/c1-10-11-5-2-3-6-12(11)15-8-4-7-14-9-13(10)15/h2-3,5-6,14H,4,7-9H2,1H3
InChIKeyWTCOVCCZYYWPOP-UHFFFAOYSA-N
MW200.28 g/mol
LogP2.44
Rot. Bonds

About 11-methyl-2,3,4,5-tetrahydro-1H-[1,4]diazepino[1,2-a]indole

11-methyl-2,3,4,5-tetrahydro-1H-[1,4]diazepino[1,2-a]indole (PubChem CID 12864595) has the molecular formula C13H16N2 and a molecular weight of 200.28 g/mol. Its IUPAC name is 11-methyl-2,3,4,5-tetrahydro-1H-[1,4]diazepino[1,2-a]indole.

Molecular Properties

Compound Name11-methyl-2,3,4,5-tetrahydro-1H-[1,4]diazepino[1,2-a]indole
PubChem CID12864595
Molecular FormulaC13H16N2
Molecular Weight200.28 g/mol
Exact Mass200.13
IUPAC Name11-methyl-2,3,4,5-tetrahydro-1H-[1,4]diazepino[1,2-a]indole
SMILESCc1c2n(c3ccccc13)CCCNC2
InChIInChI=1S/C13H16N2/c1-10-11-5-2-3-6-12(11)15-8-4-7-14-9-13(10)15/h2-3,5-6,14H,4,7-9H2,1H3
InChIKeyWTCOVCCZYYWPOP-UHFFFAOYSA-N
XLogP2.44
TPSA16.96 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.28
LogP ≤ 52.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 11-methyl-2,3,4,5-tetrahydro-1H-[1,4]diazepino[1,2-a]indole?
The IUPAC name of 11-methyl-2,3,4,5-tetrahydro-1H-[1,4]diazepino[1,2-a]indole (CID 12864595) is 11-methyl-2,3,4,5-tetrahydro-1H-[1,4]diazepino[1,2-a]indole.
What is the SMILES notation for 11-methyl-2,3,4,5-tetrahydro-1H-[1,4]diazepino[1,2-a]indole?
The canonical SMILES for 11-methyl-2,3,4,5-tetrahydro-1H-[1,4]diazepino[1,2-a]indole is Cc1c2n(c3ccccc13)CCCNC2.
What is the InChIKey of 11-methyl-2,3,4,5-tetrahydro-1H-[1,4]diazepino[1,2-a]indole?
The InChIKey is WTCOVCCZYYWPOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2/c1-10-11-5-2-3-6-12(11)15-8-4-7-14-9-13(10)15/h2-3,5-6,14H,4,7-9H2,1H3.
What are the key properties of 11-methyl-2,3,4,5-tetrahydro-1H-[1,4]diazepino[1,2-a]indole?
11-methyl-2,3,4,5-tetrahydro-1H-[1,4]diazepino[1,2-a]indole has a molecular weight of 200.28 g/mol, XLogP of 2.44, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 11-methyl-2,3,4,5-tetrahydro-1H-[1,4]diazepino[1,2-a]indole is sourced from PubChem (CID 12864595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).