3-[(3,5-dimethyl-1H-pyrrol-2-yl)methylidene]-N-[1-(4-methoxyphenyl)ethyl]-2-oxo-1H-indole-5-carboxamide

C25H25N3O3 — CID 123922111

IUPAC3-[(3,5-dimethyl-1H-pyrrol-2-yl)methylidene]-N-[1-(4-methoxyphenyl)ethyl]-2-oxo-1H-indole-5-carboxamide
SMILESCOc1ccc(C(C)NC(=O)c2ccc3c(c2)C(=Cc2[nH]c(C)cc2C)C(=O)N3)cc1
InChIInChI=1S/C25H25N3O3/c1-14-11-15(2)26-23(14)13-21-20-12-18(7-10-22(20)28-25(21)30)24(29)27-16(3)17-5-8-19(31-4)9-6-17/h5-13,16,26H,1-4H3,(H,27,29)(H,28,30)
InChIKeySGJRETBOPBDFKC-UHFFFAOYSA-N
MW415.49 g/mol
LogP4.62
Rot. Bonds5

About 3-[(3,5-dimethyl-1H-pyrrol-2-yl)methylidene]-N-[1-(4-methoxyphenyl)ethyl]-2-oxo-1H-indole-5-carboxamide

3-[(3,5-dimethyl-1H-pyrrol-2-yl)methylidene]-N-[1-(4-methoxyphenyl)ethyl]-2-oxo-1H-indole-5-carboxamide (PubChem CID 123922111) has the molecular formula C25H25N3O3 and a molecular weight of 415.49 g/mol. Its IUPAC name is 3-[(3,5-dimethyl-1H-pyrrol-2-yl)methylidene]-N-[1-(4-methoxyphenyl)ethyl]-2-oxo-1H-indole-5-carboxamide.

Molecular Properties

Compound Name3-[(3,5-dimethyl-1H-pyrrol-2-yl)methylidene]-N-[1-(4-methoxyphenyl)ethyl]-2-oxo-1H-indole-5-carboxamide
PubChem CID123922111
Molecular FormulaC25H25N3O3
Molecular Weight415.49 g/mol
Exact Mass415.19
IUPAC Name3-[(3,5-dimethyl-1H-pyrrol-2-yl)methylidene]-N-[1-(4-methoxyphenyl)ethyl]-2-oxo-1H-indole-5-carboxamide
SMILESCOc1ccc(C(C)NC(=O)c2ccc3c(c2)C(=Cc2[nH]c(C)cc2C)C(=O)N3)cc1
InChIInChI=1S/C25H25N3O3/c1-14-11-15(2)26-23(14)13-21-20-12-18(7-10-22(20)28-25(21)30)24(29)27-16(3)17-5-8-19(31-4)9-6-17/h5-13,16,26H,1-4H3,(H,27,29)(H,28,30)
InChIKeySGJRETBOPBDFKC-UHFFFAOYSA-N
XLogP4.62
TPSA83.22 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.49
LogP ≤ 54.62
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

3-[[3,5-dimethyl-4-(2-pyrrolidin-1-ylethylcarbamoyl)-1H-pyrrol-2-yl]methylidene]-N-[1-(4-methoxyphenyl)ethyl]-2-oxo-1H-indole-5-carboxamide
CID 123861147
(3Z)-3-[[3,5-dimethyl-4-(methylamino)-1H-pyrrol-2-yl]methylidene]-N-[1-(4-fluorophenyl)ethyl]-2-oxo-1H-indole-5-carboxamide
CID 178087402
(3Z)-3-[(3,5-dimethyl-1H-pyrrol-2-yl)methylidene]-5-(5-methoxy-2-pyridinyl)-1H-indol-2-one
CID 118696359
(3Z)-3-[[4-[(2-chloroacetyl)amino]-3,5-dimethyl-1H-pyrrol-2-yl]methylidene]-N-[(1R)-1-(4-fluorophenyl)ethyl]-2-oxo-1H-indole-5-carboxamide
CID 165412469
3-[[3,5-dimethyl-4-(4-methylpiperazine-1-carbonyl)-1H-pyrrol-2-yl]methylidene]-N-[(1S)-1-(4-methylphenyl)ethyl]-2-oxo-1H-indole-5-carboxamide
CID 123843222
3-[[3,5-dimethyl-4-(4-methylpiperazine-1-carbonyl)-1H-pyrrol-2-yl]methylidene]-N-[1-(4-methylphenyl)ethyl]-2-oxo-1H-indole-5-carboxamide
CID 123340977
3-[(3,5-dimethyl-1H-pyrrol-2-yl)methylidene]-2-oxo-1H-indole-5-carboximidamide
CID 57273130
3-[[3,5-dimethyl-4-(piperidine-1-carbonyl)-1H-pyrrol-2-yl]methylidene]-2-oxo-N-(1-phenylethyl)-1H-indole-5-carboxamide
CID 123741173
(3Z)-3-[[4-[(2-chloroacetyl)amino]-3,5-dimethyl-1H-pyrrol-2-yl]methylidene]-2-oxo-N-[(1R)-1-phenylethyl]-1H-indole-5-carboxamide
CID 162672001
1-N,4-N-bis[(1S)-1-(4-methoxyphenyl)ethyl]benzene-1,4-dicarboxamide
CID 2211003
(3Z)-3-[(3,5-dimethyl-1H-pyrrol-2-yl)methylidene]-5-(trifluoromethoxy)-1H-indol-2-one
CID 46233648
(3Z)-3-[[3,5-dimethyl-4-(prop-2-enylcarbamoyl)-1H-pyrrol-2-yl]methylidene]-2-oxo-N-[(1R)-1-phenylethyl]-1H-indole-5-carboxamide
CID 162665966

Frequently Asked Questions

What is the IUPAC name of 3-[(3,5-dimethyl-1H-pyrrol-2-yl)methylidene]-N-[1-(4-methoxyphenyl)ethyl]-2-oxo-1H-indole-5-carboxamide?
The IUPAC name of 3-[(3,5-dimethyl-1H-pyrrol-2-yl)methylidene]-N-[1-(4-methoxyphenyl)ethyl]-2-oxo-1H-indole-5-carboxamide (CID 123922111) is 3-[(3,5-dimethyl-1H-pyrrol-2-yl)methylidene]-N-[1-(4-methoxyphenyl)ethyl]-2-oxo-1H-indole-5-carboxamide.
What is the SMILES notation for 3-[(3,5-dimethyl-1H-pyrrol-2-yl)methylidene]-N-[1-(4-methoxyphenyl)ethyl]-2-oxo-1H-indole-5-carboxamide?
The canonical SMILES for 3-[(3,5-dimethyl-1H-pyrrol-2-yl)methylidene]-N-[1-(4-methoxyphenyl)ethyl]-2-oxo-1H-indole-5-carboxamide is COc1ccc(C(C)NC(=O)c2ccc3c(c2)C(=Cc2[nH]c(C)cc2C)C(=O)N3)cc1.
What is the InChIKey of 3-[(3,5-dimethyl-1H-pyrrol-2-yl)methylidene]-N-[1-(4-methoxyphenyl)ethyl]-2-oxo-1H-indole-5-carboxamide?
The InChIKey is SGJRETBOPBDFKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25N3O3/c1-14-11-15(2)26-23(14)13-21-20-12-18(7-10-22(20)28-25(21)30)24(29)27-16(3)17-5-8-19(31-4)9-6-17/h5-13,16,26H,1-4H3,(H,27,29)(H,28,30).
What are the key properties of 3-[(3,5-dimethyl-1H-pyrrol-2-yl)methylidene]-N-[1-(4-methoxyphenyl)ethyl]-2-oxo-1H-indole-5-carboxamide?
3-[(3,5-dimethyl-1H-pyrrol-2-yl)methylidene]-N-[1-(4-methoxyphenyl)ethyl]-2-oxo-1H-indole-5-carboxamide has a molecular weight of 415.49 g/mol, XLogP of 4.62, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3,5-dimethyl-1H-pyrrol-2-yl)methylidene]-N-[1-(4-methoxyphenyl)ethyl]-2-oxo-1H-indole-5-carboxamide is sourced from PubChem (CID 123922111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).