4-[1-(3,5-dichlorophenyl)-2,5-dimethylpyrrole-3-carbonyl]-3-(methoxymethyl)-1-(1H-pyrrolo[3,2-c]pyridin-2-ylmethyl)piperazin-2-one

C27H27Cl2N5O3 — CID 67109501

IUPAC4-[1-(3,5-dichlorophenyl)-2,5-dimethylpyrrole-3-carbonyl]-3-(methoxymethyl)-1-(1H-pyrrolo[3,2-c]pyridin-2-ylmethyl)piperazin-2-one
SMILESCOCC1C(=O)N(Cc2cc3cnccc3[nH]2)CCN1C(=O)c1cc(C)n(-c2cc(Cl)cc(Cl)c2)c1C
InChIInChI=1S/C27H27Cl2N5O3/c1-16-8-23(17(2)34(16)22-11-19(28)10-20(29)12-22)26(35)33-7-6-32(27(36)25(33)15-37-3)14-21-9-18-13-30-5-4-24(18)31-21/h4-5,8-13,25,31H,6-7,14-15H2,1-3H3
InChIKeyLLDXLMUTTOSAKO-UHFFFAOYSA-N
MW540.45 g/mol
LogP4.78
Rot. Bonds6

About 4-[1-(3,5-dichlorophenyl)-2,5-dimethylpyrrole-3-carbonyl]-3-(methoxymethyl)-1-(1H-pyrrolo[3,2-c]pyridin-2-ylmethyl)piperazin-2-one

4-[1-(3,5-dichlorophenyl)-2,5-dimethylpyrrole-3-carbonyl]-3-(methoxymethyl)-1-(1H-pyrrolo[3,2-c]pyridin-2-ylmethyl)piperazin-2-one (PubChem CID 67109501) has the molecular formula C27H27Cl2N5O3 and a molecular weight of 540.45 g/mol. Its IUPAC name is 4-[1-(3,5-dichlorophenyl)-2,5-dimethylpyrrole-3-carbonyl]-3-(methoxymethyl)-1-(1H-pyrrolo[3,2-c]pyridin-2-ylmethyl)piperazin-2-one.

Molecular Properties

Compound Name4-[1-(3,5-dichlorophenyl)-2,5-dimethylpyrrole-3-carbonyl]-3-(methoxymethyl)-1-(1H-pyrrolo[3,2-c]pyridin-2-ylmethyl)piperazin-2-one
PubChem CID67109501
Molecular FormulaC27H27Cl2N5O3
Molecular Weight540.45 g/mol
Exact Mass539.15
IUPAC Name4-[1-(3,5-dichlorophenyl)-2,5-dimethylpyrrole-3-carbonyl]-3-(methoxymethyl)-1-(1H-pyrrolo[3,2-c]pyridin-2-ylmethyl)piperazin-2-one
SMILESCOCC1C(=O)N(Cc2cc3cnccc3[nH]2)CCN1C(=O)c1cc(C)n(-c2cc(Cl)cc(Cl)c2)c1C
InChIInChI=1S/C27H27Cl2N5O3/c1-16-8-23(17(2)34(16)22-11-19(28)10-20(29)12-22)26(35)33-7-6-32(27(36)25(33)15-37-3)14-21-9-18-13-30-5-4-24(18)31-21/h4-5,8-13,25,31H,6-7,14-15H2,1-3H3
InChIKeyLLDXLMUTTOSAKO-UHFFFAOYSA-N
XLogP4.78
TPSA83.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500540.45
LogP ≤ 54.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'pyrrole_A(118)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[1-(3,5-dichlorophenyl)-2,5-dimethylpyrrole-3-carbonyl]-3-(methoxymethyl)-1-(1H-pyrrolo[3,2-c]pyridin-2-ylmethyl)piperazin-2-one?
The IUPAC name of 4-[1-(3,5-dichlorophenyl)-2,5-dimethylpyrrole-3-carbonyl]-3-(methoxymethyl)-1-(1H-pyrrolo[3,2-c]pyridin-2-ylmethyl)piperazin-2-one (CID 67109501) is 4-[1-(3,5-dichlorophenyl)-2,5-dimethylpyrrole-3-carbonyl]-3-(methoxymethyl)-1-(1H-pyrrolo[3,2-c]pyridin-2-ylmethyl)piperazin-2-one.
What is the SMILES notation for 4-[1-(3,5-dichlorophenyl)-2,5-dimethylpyrrole-3-carbonyl]-3-(methoxymethyl)-1-(1H-pyrrolo[3,2-c]pyridin-2-ylmethyl)piperazin-2-one?
The canonical SMILES for 4-[1-(3,5-dichlorophenyl)-2,5-dimethylpyrrole-3-carbonyl]-3-(methoxymethyl)-1-(1H-pyrrolo[3,2-c]pyridin-2-ylmethyl)piperazin-2-one is COCC1C(=O)N(Cc2cc3cnccc3[nH]2)CCN1C(=O)c1cc(C)n(-c2cc(Cl)cc(Cl)c2)c1C.
What is the InChIKey of 4-[1-(3,5-dichlorophenyl)-2,5-dimethylpyrrole-3-carbonyl]-3-(methoxymethyl)-1-(1H-pyrrolo[3,2-c]pyridin-2-ylmethyl)piperazin-2-one?
The InChIKey is LLDXLMUTTOSAKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27Cl2N5O3/c1-16-8-23(17(2)34(16)22-11-19(28)10-20(29)12-22)26(35)33-7-6-32(27(36)25(33)15-37-3)14-21-9-18-13-30-5-4-24(18)31-21/h4-5,8-13,25,31H,6-7,14-15H2,1-3H3.
What are the key properties of 4-[1-(3,5-dichlorophenyl)-2,5-dimethylpyrrole-3-carbonyl]-3-(methoxymethyl)-1-(1H-pyrrolo[3,2-c]pyridin-2-ylmethyl)piperazin-2-one?
4-[1-(3,5-dichlorophenyl)-2,5-dimethylpyrrole-3-carbonyl]-3-(methoxymethyl)-1-(1H-pyrrolo[3,2-c]pyridin-2-ylmethyl)piperazin-2-one has a molecular weight of 540.45 g/mol, XLogP of 4.78, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-(3,5-dichlorophenyl)-2,5-dimethylpyrrole-3-carbonyl]-3-(methoxymethyl)-1-(1H-pyrrolo[3,2-c]pyridin-2-ylmethyl)piperazin-2-one is sourced from PubChem (CID 67109501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).