3H-benzo[e]indol-2-yl-[(2R,6R)-2,6-dimethylazepan-1-yl]methanone

C21H24N2O — CID 99811069

IUPAC3H-benzo[e]indol-2-yl-[(2R,6R)-2,6-dimethylazepan-1-yl]methanone
SMILESC[C@@H]1CCC[C@@H](C)N(C(=O)c2cc3c(ccc4ccccc43)[nH]2)C1
InChIInChI=1S/C21H24N2O/c1-14-6-5-7-15(2)23(13-14)21(24)20-12-18-17-9-4-3-8-16(17)10-11-19(18)22-20/h3-4,8-12,14-15,22H,5-7,13H2,1-2H3/t14-,15-/m1/s1
InChIKeyAPUTVOPWWLJLEB-HUUCEWRRSA-N
MW320.44 g/mol
LogP4.97
Rot. Bonds1

About 3H-benzo[e]indol-2-yl-[(2R,6R)-2,6-dimethylazepan-1-yl]methanone

3H-benzo[e]indol-2-yl-[(2R,6R)-2,6-dimethylazepan-1-yl]methanone (PubChem CID 99811069) has the molecular formula C21H24N2O and a molecular weight of 320.44 g/mol. Its IUPAC name is 3H-benzo[e]indol-2-yl-[(2R,6R)-2,6-dimethylazepan-1-yl]methanone.

Molecular Properties

Compound Name3H-benzo[e]indol-2-yl-[(2R,6R)-2,6-dimethylazepan-1-yl]methanone
PubChem CID99811069
Molecular FormulaC21H24N2O
Molecular Weight320.44 g/mol
Exact Mass320.19
IUPAC Name3H-benzo[e]indol-2-yl-[(2R,6R)-2,6-dimethylazepan-1-yl]methanone
SMILESC[C@@H]1CCC[C@@H](C)N(C(=O)c2cc3c(ccc4ccccc43)[nH]2)C1
InChIInChI=1S/C21H24N2O/c1-14-6-5-7-15(2)23(13-14)21(24)20-12-18-17-9-4-3-8-16(17)10-11-19(18)22-20/h3-4,8-12,14-15,22H,5-7,13H2,1-2H3/t14-,15-/m1/s1
InChIKeyAPUTVOPWWLJLEB-HUUCEWRRSA-N
XLogP4.97
TPSA36.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.44
LogP ≤ 54.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 3H-benzo[e]indol-2-yl-[(2R,6R)-2,6-dimethylazepan-1-yl]methanone?
The IUPAC name of 3H-benzo[e]indol-2-yl-[(2R,6R)-2,6-dimethylazepan-1-yl]methanone (CID 99811069) is 3H-benzo[e]indol-2-yl-[(2R,6R)-2,6-dimethylazepan-1-yl]methanone.
What is the SMILES notation for 3H-benzo[e]indol-2-yl-[(2R,6R)-2,6-dimethylazepan-1-yl]methanone?
The canonical SMILES for 3H-benzo[e]indol-2-yl-[(2R,6R)-2,6-dimethylazepan-1-yl]methanone is C[C@@H]1CCC[C@@H](C)N(C(=O)c2cc3c(ccc4ccccc43)[nH]2)C1.
What is the InChIKey of 3H-benzo[e]indol-2-yl-[(2R,6R)-2,6-dimethylazepan-1-yl]methanone?
The InChIKey is APUTVOPWWLJLEB-HUUCEWRRSA-N. The full InChI is InChI=1S/C21H24N2O/c1-14-6-5-7-15(2)23(13-14)21(24)20-12-18-17-9-4-3-8-16(17)10-11-19(18)22-20/h3-4,8-12,14-15,22H,5-7,13H2,1-2H3/t14-,15-/m1/s1.
What are the key properties of 3H-benzo[e]indol-2-yl-[(2R,6R)-2,6-dimethylazepan-1-yl]methanone?
3H-benzo[e]indol-2-yl-[(2R,6R)-2,6-dimethylazepan-1-yl]methanone has a molecular weight of 320.44 g/mol, XLogP of 4.97, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3H-benzo[e]indol-2-yl-[(2R,6R)-2,6-dimethylazepan-1-yl]methanone is sourced from PubChem (CID 99811069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).