(2,3-dimethyl-1H-indol-5-yl)-(4-methylazepan-1-yl)methanone

C18H24N2O — CID 62046658

IUPAC(2,3-dimethyl-1H-indol-5-yl)-(4-methylazepan-1-yl)methanone
SMILESCc1[nH]c2ccc(C(=O)N3CCCC(C)CC3)cc2c1C
InChIInChI=1S/C18H24N2O/c1-12-5-4-9-20(10-8-12)18(21)15-6-7-17-16(11-15)13(2)14(3)19-17/h6-7,11-12,19H,4-5,8-10H2,1-3H3
InChIKeyCRMLHTASPDIQTH-UHFFFAOYSA-N
MW284.40 g/mol
LogP4.05
Rot. Bonds1

About (2,3-dimethyl-1H-indol-5-yl)-(4-methylazepan-1-yl)methanone

(2,3-dimethyl-1H-indol-5-yl)-(4-methylazepan-1-yl)methanone (PubChem CID 62046658) has the molecular formula C18H24N2O and a molecular weight of 284.40 g/mol. Its IUPAC name is (2,3-dimethyl-1H-indol-5-yl)-(4-methylazepan-1-yl)methanone.

Molecular Properties

Compound Name(2,3-dimethyl-1H-indol-5-yl)-(4-methylazepan-1-yl)methanone
PubChem CID62046658
Molecular FormulaC18H24N2O
Molecular Weight284.40 g/mol
Exact Mass284.19
IUPAC Name(2,3-dimethyl-1H-indol-5-yl)-(4-methylazepan-1-yl)methanone
SMILESCc1[nH]c2ccc(C(=O)N3CCCC(C)CC3)cc2c1C
InChIInChI=1S/C18H24N2O/c1-12-5-4-9-20(10-8-12)18(21)15-6-7-17-16(11-15)13(2)14(3)19-17/h6-7,11-12,19H,4-5,8-10H2,1-3H3
InChIKeyCRMLHTASPDIQTH-UHFFFAOYSA-N
XLogP4.05
TPSA36.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.40
LogP ≤ 54.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

(2,3-dimethyl-1H-indol-5-yl)-(4-hydroxy-3-methylpiperidin-1-yl)methanone
CID 114680498
(3R)-1-(2,3-dimethyl-1H-indole-5-carbonyl)piperidine-3-carboxamide
CID 94784044
(2,3-dimethyl-1H-indol-5-yl)-(3-ethylpiperidin-1-yl)methanone
CID 43430156
(2,3-dimethyl-1H-indol-5-yl)-thiomorpholin-4-ylmethanone
CID 43581955
(2,3-dimethyl-1H-indol-5-yl)-(3-methoxypyrrolidin-1-yl)methanone
CID 103536921
(2,3-dimethyl-1H-indol-5-yl)-(2-methylpiperidin-1-yl)methanone
CID 43397948
(2,3-dimethyl-1H-indol-5-yl)-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]methanone
CID 79029189
(2,3-dimethyl-1H-indol-5-yl)-(4-propan-2-yl-1,4-diazepan-1-yl)methanone
CID 138041779
(2,3-dimethyl-1H-indol-5-yl)-(3-methylpiperazin-1-yl)methanone
CID 65418753
(2,3-dimethyl-1H-indol-5-yl)-[(3S)-3-propoxypiperidin-1-yl]methanone
CID 52537995
(2,3-dimethyl-1H-indol-5-yl)-[(3S)-3-(5-methyl-1H-imidazol-2-yl)piperidin-1-yl]methanone
CID 125006215
(2,3-dimethyl-1H-indol-5-yl)-[3-(4-methyl-1,2,4-triazol-3-yl)piperidin-1-yl]methanone
CID 42958743

Frequently Asked Questions

What is the IUPAC name of (2,3-dimethyl-1H-indol-5-yl)-(4-methylazepan-1-yl)methanone?
The IUPAC name of (2,3-dimethyl-1H-indol-5-yl)-(4-methylazepan-1-yl)methanone (CID 62046658) is (2,3-dimethyl-1H-indol-5-yl)-(4-methylazepan-1-yl)methanone.
What is the SMILES notation for (2,3-dimethyl-1H-indol-5-yl)-(4-methylazepan-1-yl)methanone?
The canonical SMILES for (2,3-dimethyl-1H-indol-5-yl)-(4-methylazepan-1-yl)methanone is Cc1[nH]c2ccc(C(=O)N3CCCC(C)CC3)cc2c1C.
What is the InChIKey of (2,3-dimethyl-1H-indol-5-yl)-(4-methylazepan-1-yl)methanone?
The InChIKey is CRMLHTASPDIQTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24N2O/c1-12-5-4-9-20(10-8-12)18(21)15-6-7-17-16(11-15)13(2)14(3)19-17/h6-7,11-12,19H,4-5,8-10H2,1-3H3.
What are the key properties of (2,3-dimethyl-1H-indol-5-yl)-(4-methylazepan-1-yl)methanone?
(2,3-dimethyl-1H-indol-5-yl)-(4-methylazepan-1-yl)methanone has a molecular weight of 284.40 g/mol, XLogP of 4.05, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2,3-dimethyl-1H-indol-5-yl)-(4-methylazepan-1-yl)methanone is sourced from PubChem (CID 62046658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).