(2,3-dimethyl-1H-indol-7-yl)-[4-(2-pyrrolidin-1-ylethyl)piperazin-1-yl]methanone

C21H30N4O — CID 72848556

IUPAC(2,3-dimethyl-1H-indol-7-yl)-[4-(2-pyrrolidin-1-ylethyl)piperazin-1-yl]methanone
SMILESCc1[nH]c2c(C(=O)N3CCN(CCN4CCCC4)CC3)cccc2c1C
InChIInChI=1S/C21H30N4O/c1-16-17(2)22-20-18(16)6-5-7-19(20)21(26)25-14-12-24(13-15-25)11-10-23-8-3-4-9-23/h5-7,22H,3-4,8-15H2,1-2H3
InChIKeyPLJDQRXTMWZLRE-UHFFFAOYSA-N
MW354.50 g/mol
LogP2.64
Rot. Bonds4

About (2,3-dimethyl-1H-indol-7-yl)-[4-(2-pyrrolidin-1-ylethyl)piperazin-1-yl]methanone

(2,3-dimethyl-1H-indol-7-yl)-[4-(2-pyrrolidin-1-ylethyl)piperazin-1-yl]methanone (PubChem CID 72848556) has the molecular formula C21H30N4O and a molecular weight of 354.50 g/mol. Its IUPAC name is (2,3-dimethyl-1H-indol-7-yl)-[4-(2-pyrrolidin-1-ylethyl)piperazin-1-yl]methanone.

Molecular Properties

Compound Name(2,3-dimethyl-1H-indol-7-yl)-[4-(2-pyrrolidin-1-ylethyl)piperazin-1-yl]methanone
PubChem CID72848556
Molecular FormulaC21H30N4O
Molecular Weight354.50 g/mol
Exact Mass354.24
IUPAC Name(2,3-dimethyl-1H-indol-7-yl)-[4-(2-pyrrolidin-1-ylethyl)piperazin-1-yl]methanone
SMILESCc1[nH]c2c(C(=O)N3CCN(CCN4CCCC4)CC3)cccc2c1C
InChIInChI=1S/C21H30N4O/c1-16-17(2)22-20-18(16)6-5-7-19(20)21(26)25-14-12-24(13-15-25)11-10-23-8-3-4-9-23/h5-7,22H,3-4,8-15H2,1-2H3
InChIKeyPLJDQRXTMWZLRE-UHFFFAOYSA-N
XLogP2.64
TPSA42.58 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.50
LogP ≤ 52.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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-7-yl)-(4-methylpiperazin-1-yl)methanone
CID 78852296
(2,3-dimethyl-1H-indol-7-yl)-thiomorpholin-4-ylmethanone
CID 87019766
(2,3-dimethyl-1H-indol-7-yl)-[4-[(2-methyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]methanone
CID 38472860
[(3R)-3-anilinopiperidin-1-yl]-(2,3-dimethyl-1H-indol-7-yl)methanone
CID 42100234
(2,3-dimethyl-1H-indol-7-yl)-[4-(3-thiophen-2-ylbutan-2-yl)piperazin-1-yl]methanone
CID 22017548
(3S)-1-(2,3-dimethyl-1H-indole-7-carbonyl)-N-propylpiperidine-3-carboxamide
CID 94365647
2-[4-(2,3-dimethyl-1H-indole-7-carbonyl)piperazin-1-yl]pyridine-3-carbonitrile
CID 78852290
2-[4-(2,3-dimethyl-1H-indole-7-carbonyl)piperazin-1-yl]-2-(4-methoxyphenyl)acetonitrile
CID 78853382
4-[4-(2-hydroxyethyl)piperazine-1-carbonyl]-10H-acridin-9-one
CID 167988048
[(4aS,7aS)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]-(2,3-dimethyl-1H-indol-7-yl)methanone
CID 74233521
(2,3-dimethyl-1H-indol-7-yl)-[3-(oxan-4-yl)pyrrolidin-1-yl]methanone
CID 71909803
2,3-dimethyl-1H-indole-7-carboxylate
CID 6950947

Frequently Asked Questions

What is the IUPAC name of (2,3-dimethyl-1H-indol-7-yl)-[4-(2-pyrrolidin-1-ylethyl)piperazin-1-yl]methanone?
The IUPAC name of (2,3-dimethyl-1H-indol-7-yl)-[4-(2-pyrrolidin-1-ylethyl)piperazin-1-yl]methanone (CID 72848556) is (2,3-dimethyl-1H-indol-7-yl)-[4-(2-pyrrolidin-1-ylethyl)piperazin-1-yl]methanone.
What is the SMILES notation for (2,3-dimethyl-1H-indol-7-yl)-[4-(2-pyrrolidin-1-ylethyl)piperazin-1-yl]methanone?
The canonical SMILES for (2,3-dimethyl-1H-indol-7-yl)-[4-(2-pyrrolidin-1-ylethyl)piperazin-1-yl]methanone is Cc1[nH]c2c(C(=O)N3CCN(CCN4CCCC4)CC3)cccc2c1C.
What is the InChIKey of (2,3-dimethyl-1H-indol-7-yl)-[4-(2-pyrrolidin-1-ylethyl)piperazin-1-yl]methanone?
The InChIKey is PLJDQRXTMWZLRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30N4O/c1-16-17(2)22-20-18(16)6-5-7-19(20)21(26)25-14-12-24(13-15-25)11-10-23-8-3-4-9-23/h5-7,22H,3-4,8-15H2,1-2H3.
What are the key properties of (2,3-dimethyl-1H-indol-7-yl)-[4-(2-pyrrolidin-1-ylethyl)piperazin-1-yl]methanone?
(2,3-dimethyl-1H-indol-7-yl)-[4-(2-pyrrolidin-1-ylethyl)piperazin-1-yl]methanone has a molecular weight of 354.50 g/mol, XLogP of 2.64, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2,3-dimethyl-1H-indol-7-yl)-[4-(2-pyrrolidin-1-ylethyl)piperazin-1-yl]methanone is sourced from PubChem (CID 72848556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).