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

C19H27N3O — CID 138041779

IUPAC(2,3-dimethyl-1H-indol-5-yl)-(4-propan-2-yl-1,4-diazepan-1-yl)methanone
SMILESCc1[nH]c2ccc(C(=O)N3CCCN(C(C)C)CC3)cc2c1C
InChIInChI=1S/C19H27N3O/c1-13(2)21-8-5-9-22(11-10-21)19(23)16-6-7-18-17(12-16)14(3)15(4)20-18/h6-7,12-13,20H,5,8-11H2,1-4H3
InChIKeyYVPDKAMNLFEIFU-UHFFFAOYSA-N
MW313.45 g/mol
LogP3.34
Rot. Bonds2

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

(2,3-dimethyl-1H-indol-5-yl)-(4-propan-2-yl-1,4-diazepan-1-yl)methanone (PubChem CID 138041779) has the molecular formula C19H27N3O and a molecular weight of 313.45 g/mol. Its IUPAC name is (2,3-dimethyl-1H-indol-5-yl)-(4-propan-2-yl-1,4-diazepan-1-yl)methanone.

Molecular Properties

Compound Name(2,3-dimethyl-1H-indol-5-yl)-(4-propan-2-yl-1,4-diazepan-1-yl)methanone
PubChem CID138041779
Molecular FormulaC19H27N3O
Molecular Weight313.45 g/mol
Exact Mass313.22
IUPAC Name(2,3-dimethyl-1H-indol-5-yl)-(4-propan-2-yl-1,4-diazepan-1-yl)methanone
SMILESCc1[nH]c2ccc(C(=O)N3CCCN(C(C)C)CC3)cc2c1C
InChIInChI=1S/C19H27N3O/c1-13(2)21-8-5-9-22(11-10-21)19(23)16-6-7-18-17(12-16)14(3)15(4)20-18/h6-7,12-13,20H,5,8-11H2,1-4H3
InChIKeyYVPDKAMNLFEIFU-UHFFFAOYSA-N
XLogP3.34
TPSA39.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.45
LogP ≤ 53.34
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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Related Compounds

(2,3-dimethyl-1H-indol-5-yl)-thiomorpholin-4-ylmethanone
CID 43581955
(2,3-dimethyl-1H-indol-5-yl)-(4-methylazepan-1-yl)methanone
CID 62046658
(2,3-dimethyl-1H-indol-5-yl)-[4-(1-pyridin-3-ylethyl)piperazin-1-yl]methanone
CID 136525932
4-(2,3-dimethyl-1H-indole-5-carbonyl)-1-methylpiperazin-2-one
CID 64694144
(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
(4-chlorophenyl)-(4-propan-2-yl-1,4-diazepan-1-yl)methanone
CID 90085028
(2,3-dimethyl-1H-indol-5-yl)-(3-methylpiperazin-1-yl)methanone
CID 65418753
(2,3-dimethyl-1H-indol-5-yl)-[4-[(3-methylphenyl)methyl]piperazin-1-yl]methanone
CID 31282088
3,4-dihydro-1H-isoquinolin-2-yl-(2,3-dimethyl-1H-indol-5-yl)methanone
CID 4788431
(2,3-dimethyl-1H-indol-5-yl)-(4-hydroxy-3-methylpiperidin-1-yl)methanone
CID 114680498
(2,3-dimethyl-1H-indol-5-yl)-(3-methoxypyrrolidin-1-yl)methanone
CID 103536921

Frequently Asked Questions

What is the IUPAC name of (2,3-dimethyl-1H-indol-5-yl)-(4-propan-2-yl-1,4-diazepan-1-yl)methanone?
The IUPAC name of (2,3-dimethyl-1H-indol-5-yl)-(4-propan-2-yl-1,4-diazepan-1-yl)methanone (CID 138041779) is (2,3-dimethyl-1H-indol-5-yl)-(4-propan-2-yl-1,4-diazepan-1-yl)methanone.
What is the SMILES notation for (2,3-dimethyl-1H-indol-5-yl)-(4-propan-2-yl-1,4-diazepan-1-yl)methanone?
The canonical SMILES for (2,3-dimethyl-1H-indol-5-yl)-(4-propan-2-yl-1,4-diazepan-1-yl)methanone is Cc1[nH]c2ccc(C(=O)N3CCCN(C(C)C)CC3)cc2c1C.
What is the InChIKey of (2,3-dimethyl-1H-indol-5-yl)-(4-propan-2-yl-1,4-diazepan-1-yl)methanone?
The InChIKey is YVPDKAMNLFEIFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27N3O/c1-13(2)21-8-5-9-22(11-10-21)19(23)16-6-7-18-17(12-16)14(3)15(4)20-18/h6-7,12-13,20H,5,8-11H2,1-4H3.
What are the key properties of (2,3-dimethyl-1H-indol-5-yl)-(4-propan-2-yl-1,4-diazepan-1-yl)methanone?
(2,3-dimethyl-1H-indol-5-yl)-(4-propan-2-yl-1,4-diazepan-1-yl)methanone has a molecular weight of 313.45 g/mol, XLogP of 3.34, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2,3-dimethyl-1H-indol-5-yl)-(4-propan-2-yl-1,4-diazepan-1-yl)methanone is sourced from PubChem (CID 138041779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).