(3Z)-5-chloro-3-[[3-(2-hydroxyethyl)-4-methyl-1H-pyrrol-2-yl]methylidene]-1H-indol-2-one;formaldehyde

C17H17ClN2O3 — CID 158735663

IUPAC(3Z)-5-chloro-3-[[3-(2-hydroxyethyl)-4-methyl-1H-pyrrol-2-yl]methylidene]-1H-indol-2-one;formaldehyde
SMILESC=O.Cc1c[nH]c(/C=C2\C(=O)Nc3ccc(Cl)cc32)c1CCO
InChIInChI=1S/C16H15ClN2O2.CH2O/c1-9-8-18-15(11(9)4-5-20)7-13-12-6-10(17)2-3-14(12)19-16(13)21;1-2/h2-3,6-8,18,20H,4-5H2,1H3,(H,19,21);1H2/b13-7-;
InChIKeyILQMRECLQVPKSQ-QCCGTXRUSA-N
MW332.79 g/mol
LogP2.82
Rot. Bonds3

About (3Z)-5-chloro-3-[[3-(2-hydroxyethyl)-4-methyl-1H-pyrrol-2-yl]methylidene]-1H-indol-2-one;formaldehyde

(3Z)-5-chloro-3-[[3-(2-hydroxyethyl)-4-methyl-1H-pyrrol-2-yl]methylidene]-1H-indol-2-one;formaldehyde (PubChem CID 158735663) has the molecular formula C17H17ClN2O3 and a molecular weight of 332.79 g/mol. Its IUPAC name is (3Z)-5-chloro-3-[[3-(2-hydroxyethyl)-4-methyl-1H-pyrrol-2-yl]methylidene]-1H-indol-2-one;formaldehyde.

Molecular Properties

Compound Name(3Z)-5-chloro-3-[[3-(2-hydroxyethyl)-4-methyl-1H-pyrrol-2-yl]methylidene]-1H-indol-2-one;formaldehyde
PubChem CID158735663
Molecular FormulaC17H17ClN2O3
Molecular Weight332.79 g/mol
Exact Mass332.09
IUPAC Name(3Z)-5-chloro-3-[[3-(2-hydroxyethyl)-4-methyl-1H-pyrrol-2-yl]methylidene]-1H-indol-2-one;formaldehyde
SMILESC=O.Cc1c[nH]c(/C=C2\C(=O)Nc3ccc(Cl)cc32)c1CCO
InChIInChI=1S/C16H15ClN2O2.CH2O/c1-9-8-18-15(11(9)4-5-20)7-13-12-6-10(17)2-3-14(12)19-16(13)21;1-2/h2-3,6-8,18,20H,4-5H2,1H3,(H,19,21);1H2/b13-7-;
InChIKeyILQMRECLQVPKSQ-QCCGTXRUSA-N
XLogP2.82
TPSA82.19 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.79
LogP ≤ 52.82
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

(3Z)-5-chloro-3-[[3-(2-hydroxyethyl)-4-methyl-1H-pyrrol-2-yl]methylidene]-1H-indol-2-one
CID 59997443
(3Z)-3-[[3-(2-hydroxyethyl)-4-methyl-1H-pyrrol-2-yl]methylidene]-1H-indol-2-one
CID 59997448
3-[2-[(5-chloro-2-oxo-1H-indol-3-ylidene)methyl]-4-methyl-1H-pyrrol-3-yl]propanoic acid;ethyl 4-(3-ethoxy-3-oxopropyl)-5-formyl-3-methyl-1H-pyrrole-2-carboxylate
CID 161427930
3-[5-[(5-chloro-2-oxo-1H-indol-3-ylidene)methyl]-4-methyl-1H-pyrrol-3-yl]propanoic acid
CID 54319103
(3E)-5-chloro-3-[(3,5-dimethyl-1H-pyrrol-2-yl)methylidene]-1H-indol-2-one
CID 5353977
5-chloro-3-[(4-hydroxy-3,5-dimethylphenyl)methylidene]-1H-indol-2-one
CID 5027354
(3E)-5-chloro-3-[(2,4,6-trimethylphenyl)methylidene]-1H-indol-2-one
CID 112979123
ethyl 5-[(5-chloro-2-oxo-1H-indol-3-ylidene)methyl]-4-methyl-1H-pyrrole-2-carboxylate
CID 67281073
5-chloro-3-[(2-methylphenyl)methylidene]-1H-indol-2-one
CID 3943244
4-(2-carboxyethyl)-5-[(5-chloro-2-oxo-1H-indol-3-ylidene)methyl]-3-methyl-1H-pyrrole-2-carboxylic acid
CID 54419574
3-[(4-amino-3,5-dimethyl-1H-pyrrol-2-yl)methylidene]-5-chloro-1H-indol-2-one
CID 123202625
3-[2-[(5-chloro-2-oxo-1H-indol-3-ylidene)methyl]-5-methyl-4-methylsulfonyl-1H-pyrrol-3-yl]propanoic acid
CID 73096116

Frequently Asked Questions

What is the IUPAC name of (3Z)-5-chloro-3-[[3-(2-hydroxyethyl)-4-methyl-1H-pyrrol-2-yl]methylidene]-1H-indol-2-one;formaldehyde?
The IUPAC name of (3Z)-5-chloro-3-[[3-(2-hydroxyethyl)-4-methyl-1H-pyrrol-2-yl]methylidene]-1H-indol-2-one;formaldehyde (CID 158735663) is (3Z)-5-chloro-3-[[3-(2-hydroxyethyl)-4-methyl-1H-pyrrol-2-yl]methylidene]-1H-indol-2-one;formaldehyde.
What is the SMILES notation for (3Z)-5-chloro-3-[[3-(2-hydroxyethyl)-4-methyl-1H-pyrrol-2-yl]methylidene]-1H-indol-2-one;formaldehyde?
The canonical SMILES for (3Z)-5-chloro-3-[[3-(2-hydroxyethyl)-4-methyl-1H-pyrrol-2-yl]methylidene]-1H-indol-2-one;formaldehyde is C=O.Cc1c[nH]c(/C=C2\C(=O)Nc3ccc(Cl)cc32)c1CCO.
What is the InChIKey of (3Z)-5-chloro-3-[[3-(2-hydroxyethyl)-4-methyl-1H-pyrrol-2-yl]methylidene]-1H-indol-2-one;formaldehyde?
The InChIKey is ILQMRECLQVPKSQ-QCCGTXRUSA-N. The full InChI is InChI=1S/C16H15ClN2O2.CH2O/c1-9-8-18-15(11(9)4-5-20)7-13-12-6-10(17)2-3-14(12)19-16(13)21;1-2/h2-3,6-8,18,20H,4-5H2,1H3,(H,19,21);1H2/b13-7-;.
What are the key properties of (3Z)-5-chloro-3-[[3-(2-hydroxyethyl)-4-methyl-1H-pyrrol-2-yl]methylidene]-1H-indol-2-one;formaldehyde?
(3Z)-5-chloro-3-[[3-(2-hydroxyethyl)-4-methyl-1H-pyrrol-2-yl]methylidene]-1H-indol-2-one;formaldehyde has a molecular weight of 332.79 g/mol, XLogP of 2.82, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z)-5-chloro-3-[[3-(2-hydroxyethyl)-4-methyl-1H-pyrrol-2-yl]methylidene]-1H-indol-2-one;formaldehyde is sourced from PubChem (CID 158735663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).