[4-(5-methoxy-1H-indole-2-carbonyl)-1,4-diazepan-1-yl]-thiophen-2-ylmethanone

C20H21N3O3S — CID 2809959

IUPAC[4-(5-methoxy-1H-indole-2-carbonyl)-1,4-diazepan-1-yl]-thiophen-2-ylmethanone
SMILESCOc1ccc2[nH]c(C(=O)N3CCCN(C(=O)c4cccs4)CC3)cc2c1
InChIInChI=1S/C20H21N3O3S/c1-26-15-5-6-16-14(12-15)13-17(21-16)19(24)22-7-3-8-23(10-9-22)20(25)18-4-2-11-27-18/h2,4-6,11-13,21H,3,7-10H2,1H3
InChIKeyYRGGUXDZGDKEQR-UHFFFAOYSA-N
MW383.47 g/mol
LogP3.23
Rot. Bonds3

About [4-(5-methoxy-1H-indole-2-carbonyl)-1,4-diazepan-1-yl]-thiophen-2-ylmethanone

[4-(5-methoxy-1H-indole-2-carbonyl)-1,4-diazepan-1-yl]-thiophen-2-ylmethanone (PubChem CID 2809959) has the molecular formula C20H21N3O3S and a molecular weight of 383.47 g/mol. Its IUPAC name is [4-(5-methoxy-1H-indole-2-carbonyl)-1,4-diazepan-1-yl]-thiophen-2-ylmethanone.

Molecular Properties

Compound Name[4-(5-methoxy-1H-indole-2-carbonyl)-1,4-diazepan-1-yl]-thiophen-2-ylmethanone
PubChem CID2809959
Molecular FormulaC20H21N3O3S
Molecular Weight383.47 g/mol
Exact Mass383.13
IUPAC Name[4-(5-methoxy-1H-indole-2-carbonyl)-1,4-diazepan-1-yl]-thiophen-2-ylmethanone
SMILESCOc1ccc2[nH]c(C(=O)N3CCCN(C(=O)c4cccs4)CC3)cc2c1
InChIInChI=1S/C20H21N3O3S/c1-26-15-5-6-16-14(12-15)13-17(21-16)19(24)22-7-3-8-23(10-9-22)20(25)18-4-2-11-27-18/h2,4-6,11-13,21H,3,7-10H2,1H3
InChIKeyYRGGUXDZGDKEQR-UHFFFAOYSA-N
XLogP3.23
TPSA65.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.47
LogP ≤ 53.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze [4-(5-methoxy-1H-indole-2-carbonyl)-1,4-diazepan-1-yl]-thiophen-2-ylmethanone with MolForge

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Related Compounds

Asp-9521
CID 25210792
Piperazine, 1-((5-methoxyindol-2-yl)carbonyl)-4-methyl-
CID 206876
Bis(1H-2-indolyl)methanone 16
CID 5330532
Bis(1H-2-indolyl)methanone deriv. 55
CID 5330550
azepan-1-yl(5-(1-isopropylpiperidin-4-yloxy)-1H-indol-2-yl)methanone
CID 44184899
acs.jmedchem.1c00409_ST.52
CID 72708327
N-butyl-5-methoxy-1H-indole-2-carboxamide
CID 2742895
5-methoxy-N-phenethyl-1H-indole-2-carboxamide
CID 2742896
(4-ethylpiperazin-1-yl)(5-methoxy-3-methyl-1H-indol-2-yl)methanone
CID 4900021
N-[(1-ethylpyrrolidin-2-yl)methyl]-5-methoxy-3-methyl-1H-indole-2-carboxamide
CID 4972560
N-Benzyl-5-methoxy-3-methyl-1H-indole-2-carboxamide hydrochloride
CID 24747857
2-ethyl-9-methoxy-7,12-dihydrothieno[2'',3'':4',5']pyrimido[1',2':1,2]pyrido[3,4-b]indol-4(6H)-one
CID 1377905

Frequently Asked Questions

What is the IUPAC name of [4-(5-methoxy-1H-indole-2-carbonyl)-1,4-diazepan-1-yl]-thiophen-2-ylmethanone?
The IUPAC name of [4-(5-methoxy-1H-indole-2-carbonyl)-1,4-diazepan-1-yl]-thiophen-2-ylmethanone (CID 2809959) is [4-(5-methoxy-1H-indole-2-carbonyl)-1,4-diazepan-1-yl]-thiophen-2-ylmethanone.
What is the SMILES notation for [4-(5-methoxy-1H-indole-2-carbonyl)-1,4-diazepan-1-yl]-thiophen-2-ylmethanone?
The canonical SMILES for [4-(5-methoxy-1H-indole-2-carbonyl)-1,4-diazepan-1-yl]-thiophen-2-ylmethanone is COc1ccc2[nH]c(C(=O)N3CCCN(C(=O)c4cccs4)CC3)cc2c1.
What is the InChIKey of [4-(5-methoxy-1H-indole-2-carbonyl)-1,4-diazepan-1-yl]-thiophen-2-ylmethanone?
The InChIKey is YRGGUXDZGDKEQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N3O3S/c1-26-15-5-6-16-14(12-15)13-17(21-16)19(24)22-7-3-8-23(10-9-22)20(25)18-4-2-11-27-18/h2,4-6,11-13,21H,3,7-10H2,1H3.
What are the key properties of [4-(5-methoxy-1H-indole-2-carbonyl)-1,4-diazepan-1-yl]-thiophen-2-ylmethanone?
[4-(5-methoxy-1H-indole-2-carbonyl)-1,4-diazepan-1-yl]-thiophen-2-ylmethanone has a molecular weight of 383.47 g/mol, XLogP of 3.23, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(5-methoxy-1H-indole-2-carbonyl)-1,4-diazepan-1-yl]-thiophen-2-ylmethanone is sourced from PubChem (CID 2809959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).