[1-(2-methoxyethyl)-4-methylpyrrolo[3,2-b]indol-2-yl]-(4-methyl-1,4-diazepan-1-yl)methanone

C21H28N4O2 — CID 97441766

IUPAC[1-(2-methoxyethyl)-4-methylpyrrolo[3,2-b]indol-2-yl]-(4-methyl-1,4-diazepan-1-yl)methanone
SMILESCOCCn1c(C(=O)N2CCCN(C)CC2)cc2c1c1ccccc1n2C
InChIInChI=1S/C21H28N4O2/c1-22-9-6-10-24(12-11-22)21(26)19-15-18-20(25(19)13-14-27-3)16-7-4-5-8-17(16)23(18)2/h4-5,7-8,15H,6,9-14H2,1-3H3
InChIKeyLMNVUCIDXQQZPQ-UHFFFAOYSA-N
MW368.48 g/mol
LogP2.56
Rot. Bonds4

About [1-(2-methoxyethyl)-4-methylpyrrolo[3,2-b]indol-2-yl]-(4-methyl-1,4-diazepan-1-yl)methanone

[1-(2-methoxyethyl)-4-methylpyrrolo[3,2-b]indol-2-yl]-(4-methyl-1,4-diazepan-1-yl)methanone (PubChem CID 97441766) has the molecular formula C21H28N4O2 and a molecular weight of 368.48 g/mol. Its IUPAC name is [1-(2-methoxyethyl)-4-methylpyrrolo[3,2-b]indol-2-yl]-(4-methyl-1,4-diazepan-1-yl)methanone.

Molecular Properties

Compound Name[1-(2-methoxyethyl)-4-methylpyrrolo[3,2-b]indol-2-yl]-(4-methyl-1,4-diazepan-1-yl)methanone
PubChem CID97441766
Molecular FormulaC21H28N4O2
Molecular Weight368.48 g/mol
Exact Mass368.22
IUPAC Name[1-(2-methoxyethyl)-4-methylpyrrolo[3,2-b]indol-2-yl]-(4-methyl-1,4-diazepan-1-yl)methanone
SMILESCOCCn1c(C(=O)N2CCCN(C)CC2)cc2c1c1ccccc1n2C
InChIInChI=1S/C21H28N4O2/c1-22-9-6-10-24(12-11-22)21(26)19-15-18-20(25(19)13-14-27-3)16-7-4-5-8-17(16)23(18)2/h4-5,7-8,15H,6,9-14H2,1-3H3
InChIKeyLMNVUCIDXQQZPQ-UHFFFAOYSA-N
XLogP2.56
TPSA42.64 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.48
LogP ≤ 52.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

(4-methyl-1-methylsulfonylpyrrolo[3,2-b]indol-2-yl)-pyrrolidin-1-ylmethanone
CID 97441780
N-[3-(dimethylamino)propyl]-1-(2-methoxyethyl)-4-methylpyrrolo[3,2-b]indole-2-carboxamide
CID 97361270
[1-(2-methoxyethyl)-4-propan-2-ylpyrrolo[3,2-b]indol-2-yl]-(oxazinan-2-yl)methanone
CID 97361353
1-(2-methoxyethyl)-4-propan-2-ylpyrrolo[3,2-b]indole-2-carboxylic acid
CID 124544362
[1-(2-methoxyethyl)-4-propan-2-ylpyrrolo[3,2-b]indol-2-yl]-(4-pyridin-4-ylpiperazin-1-yl)methanone;2,2,2-trifluoroacetic acid
CID 155850470
2-(4-methyl-1,4-diazepane-1-carbonyl)-4H-pyrrolo[1,2-a]quinazolin-5-one
CID 71231713
7-(2-methoxyethyl)-1,3-dimethyl-6-(4-phenylpiperazine-1-carbonyl)pyrrolo[2,3-d]pyrimidine-2,4-dione
CID 42175974
6-[4-(2-fluorophenyl)piperazine-1-carbonyl]-7-(2-methoxyethyl)-1,3-dimethylpyrrolo[2,3-d]pyrimidine-2,4-dione
CID 42175972
4-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1-carbonyl]-2-(2-methoxyethyl)-9-methylpyrido[3,4-b]indol-1-one
CID 22427864
1-methyl-2-(4-methylpiperazine-1-carbonyl)-4H-pyrrolo[3,2-c]isoquinolin-5-one
CID 90644176
azepan-1-yl-[2-bromo-4-(2-methoxyethyl)furo[3,2-b]pyrrol-5-yl]methanone
CID 91958893
(14-chloro-2-methylsulfonyl-6-propan-2-yl-2,6,9-triazabicyclo[9.4.0]pentadeca-1(11),12,14-trien-9-yl)-[1-(2-methoxyethyl)indol-2-yl]methanone
CID 133071013

Frequently Asked Questions

What is the IUPAC name of [1-(2-methoxyethyl)-4-methylpyrrolo[3,2-b]indol-2-yl]-(4-methyl-1,4-diazepan-1-yl)methanone?
The IUPAC name of [1-(2-methoxyethyl)-4-methylpyrrolo[3,2-b]indol-2-yl]-(4-methyl-1,4-diazepan-1-yl)methanone (CID 97441766) is [1-(2-methoxyethyl)-4-methylpyrrolo[3,2-b]indol-2-yl]-(4-methyl-1,4-diazepan-1-yl)methanone.
What is the SMILES notation for [1-(2-methoxyethyl)-4-methylpyrrolo[3,2-b]indol-2-yl]-(4-methyl-1,4-diazepan-1-yl)methanone?
The canonical SMILES for [1-(2-methoxyethyl)-4-methylpyrrolo[3,2-b]indol-2-yl]-(4-methyl-1,4-diazepan-1-yl)methanone is COCCn1c(C(=O)N2CCCN(C)CC2)cc2c1c1ccccc1n2C.
What is the InChIKey of [1-(2-methoxyethyl)-4-methylpyrrolo[3,2-b]indol-2-yl]-(4-methyl-1,4-diazepan-1-yl)methanone?
The InChIKey is LMNVUCIDXQQZPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N4O2/c1-22-9-6-10-24(12-11-22)21(26)19-15-18-20(25(19)13-14-27-3)16-7-4-5-8-17(16)23(18)2/h4-5,7-8,15H,6,9-14H2,1-3H3.
What are the key properties of [1-(2-methoxyethyl)-4-methylpyrrolo[3,2-b]indol-2-yl]-(4-methyl-1,4-diazepan-1-yl)methanone?
[1-(2-methoxyethyl)-4-methylpyrrolo[3,2-b]indol-2-yl]-(4-methyl-1,4-diazepan-1-yl)methanone has a molecular weight of 368.48 g/mol, XLogP of 2.56, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(2-methoxyethyl)-4-methylpyrrolo[3,2-b]indol-2-yl]-(4-methyl-1,4-diazepan-1-yl)methanone is sourced from PubChem (CID 97441766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).