(2,5-dimethyl-1H-pyrrol-3-yl)-[4-(1H-indole-3-carbonyl)-1,4-diazepan-1-yl]methanone

C21H24N4O2 — CID 110816742

IUPAC(2,5-dimethyl-1H-pyrrol-3-yl)-[4-(1H-indole-3-carbonyl)-1,4-diazepan-1-yl]methanone
SMILESCc1cc(C(=O)N2CCCN(C(=O)c3c[nH]c4ccccc34)CC2)c(C)[nH]1
InChIInChI=1S/C21H24N4O2/c1-14-12-17(15(2)23-14)20(26)24-8-5-9-25(11-10-24)21(27)18-13-22-19-7-4-3-6-16(18)19/h3-4,6-7,12-13,22-23H,5,8-11H2,1-2H3
InChIKeyGVHAVPRBBXTRRK-UHFFFAOYSA-N
MW364.45 g/mol
LogP3.10
Rot. Bonds2

About (2,5-dimethyl-1H-pyrrol-3-yl)-[4-(1H-indole-3-carbonyl)-1,4-diazepan-1-yl]methanone

(2,5-dimethyl-1H-pyrrol-3-yl)-[4-(1H-indole-3-carbonyl)-1,4-diazepan-1-yl]methanone (PubChem CID 110816742) has the molecular formula C21H24N4O2 and a molecular weight of 364.45 g/mol. Its IUPAC name is (2,5-dimethyl-1H-pyrrol-3-yl)-[4-(1H-indole-3-carbonyl)-1,4-diazepan-1-yl]methanone.

Molecular Properties

Compound Name(2,5-dimethyl-1H-pyrrol-3-yl)-[4-(1H-indole-3-carbonyl)-1,4-diazepan-1-yl]methanone
PubChem CID110816742
Molecular FormulaC21H24N4O2
Molecular Weight364.45 g/mol
Exact Mass364.19
IUPAC Name(2,5-dimethyl-1H-pyrrol-3-yl)-[4-(1H-indole-3-carbonyl)-1,4-diazepan-1-yl]methanone
SMILESCc1cc(C(=O)N2CCCN(C(=O)c3c[nH]c4ccccc34)CC2)c(C)[nH]1
InChIInChI=1S/C21H24N4O2/c1-14-12-17(15(2)23-14)20(26)24-8-5-9-25(11-10-24)21(27)18-13-22-19-7-4-3-6-16(18)19/h3-4,6-7,12-13,22-23H,5,8-11H2,1-2H3
InChIKeyGVHAVPRBBXTRRK-UHFFFAOYSA-N
XLogP3.10
TPSA72.20 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.45
LogP ≤ 53.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Analyze (2,5-dimethyl-1H-pyrrol-3-yl)-[4-(1H-indole-3-carbonyl)-1,4-diazepan-1-yl]methanone with MolForge

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Related Compounds

cyclopropyl-[4-(1H-indole-3-carbonyl)-1,4-diazepan-1-yl]methanone
CID 49206253
1-[4-(1H-indole-3-carbonyl)-1,4-diazepan-1-yl]pentan-1-one
CID 49206011
2-[4-(1H-indole-3-carbonyl)-1,4-diazepan-1-yl]propanamide
CID 47087719
(4,4-dimethylazepan-1-yl)-(1H-indol-3-yl)methanone
CID 65281682
[4-(4,5-dimethyl-1,3-thiazol-2-yl)-1,4-diazepan-1-yl]-(1H-indol-3-yl)methanone
CID 138384229
cyclopentyl-[4-(1H-indole-3-carbonyl)piperazin-1-yl]methanone
CID 110801628
[4-(2,5-dimethyl-1H-pyrrole-3-carbonyl)piperazin-1-yl]-pyridin-2-ylmethanone
CID 110814097
1H-indol-3-yl(morpholin-4-yl)methanone
CID 1481812
1-[4-(1H-indole-3-carbonyl)piperazin-1-yl]-3,3-dimethylbutan-1-one
CID 110803979
(3,3-dimethylpyrrolidin-1-yl)-(1H-indol-3-yl)methanone
CID 79036861
[4-(2,5-dimethyl-1H-pyrrole-3-carbonyl)piperazin-1-yl]-(1H-pyrrol-3-yl)methanone
CID 110815479
1H-indol-3-yl-(4-propylsulfonylpiperazin-1-yl)methanone
CID 110804849

Frequently Asked Questions

What is the IUPAC name of (2,5-dimethyl-1H-pyrrol-3-yl)-[4-(1H-indole-3-carbonyl)-1,4-diazepan-1-yl]methanone?
The IUPAC name of (2,5-dimethyl-1H-pyrrol-3-yl)-[4-(1H-indole-3-carbonyl)-1,4-diazepan-1-yl]methanone (CID 110816742) is (2,5-dimethyl-1H-pyrrol-3-yl)-[4-(1H-indole-3-carbonyl)-1,4-diazepan-1-yl]methanone.
What is the SMILES notation for (2,5-dimethyl-1H-pyrrol-3-yl)-[4-(1H-indole-3-carbonyl)-1,4-diazepan-1-yl]methanone?
The canonical SMILES for (2,5-dimethyl-1H-pyrrol-3-yl)-[4-(1H-indole-3-carbonyl)-1,4-diazepan-1-yl]methanone is Cc1cc(C(=O)N2CCCN(C(=O)c3c[nH]c4ccccc34)CC2)c(C)[nH]1.
What is the InChIKey of (2,5-dimethyl-1H-pyrrol-3-yl)-[4-(1H-indole-3-carbonyl)-1,4-diazepan-1-yl]methanone?
The InChIKey is GVHAVPRBBXTRRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N4O2/c1-14-12-17(15(2)23-14)20(26)24-8-5-9-25(11-10-24)21(27)18-13-22-19-7-4-3-6-16(18)19/h3-4,6-7,12-13,22-23H,5,8-11H2,1-2H3.
What are the key properties of (2,5-dimethyl-1H-pyrrol-3-yl)-[4-(1H-indole-3-carbonyl)-1,4-diazepan-1-yl]methanone?
(2,5-dimethyl-1H-pyrrol-3-yl)-[4-(1H-indole-3-carbonyl)-1,4-diazepan-1-yl]methanone has a molecular weight of 364.45 g/mol, XLogP of 3.10, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2,5-dimethyl-1H-pyrrol-3-yl)-[4-(1H-indole-3-carbonyl)-1,4-diazepan-1-yl]methanone is sourced from PubChem (CID 110816742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).