(3Z)-4-[3-(hydroxymethyl)piperidin-1-yl]-3-[(3-methoxy-1H-pyrrol-2-yl)methylidene]-5-nitro-1H-indol-2-one

C20H22N4O5 — CID 23645064

IUPAC(3Z)-4-[3-(hydroxymethyl)piperidin-1-yl]-3-[(3-methoxy-1H-pyrrol-2-yl)methylidene]-5-nitro-1H-indol-2-one
SMILESCOc1cc[nH]c1/C=C1\C(=O)Nc2ccc([N+](=O)[O-])c(N3CCCC(CO)C3)c21
InChIInChI=1S/C20H22N4O5/c1-29-17-6-7-21-15(17)9-13-18-14(22-20(13)26)4-5-16(24(27)28)19(18)23-8-2-3-12(10-23)11-25/h4-7,9,12,21,25H,2-3,8,10-11H2,1H3,(H,22,26)/b13-9-
InChIKeyMQLFYKBUKMKFOK-LCYFTJDESA-N
MW398.42 g/mol
LogP2.63
Rot. Bonds5

About (3Z)-4-[3-(hydroxymethyl)piperidin-1-yl]-3-[(3-methoxy-1H-pyrrol-2-yl)methylidene]-5-nitro-1H-indol-2-one

(3Z)-4-[3-(hydroxymethyl)piperidin-1-yl]-3-[(3-methoxy-1H-pyrrol-2-yl)methylidene]-5-nitro-1H-indol-2-one (PubChem CID 23645064) has the molecular formula C20H22N4O5 and a molecular weight of 398.42 g/mol. Its IUPAC name is (3Z)-4-[3-(hydroxymethyl)piperidin-1-yl]-3-[(3-methoxy-1H-pyrrol-2-yl)methylidene]-5-nitro-1H-indol-2-one.

Molecular Properties

Compound Name(3Z)-4-[3-(hydroxymethyl)piperidin-1-yl]-3-[(3-methoxy-1H-pyrrol-2-yl)methylidene]-5-nitro-1H-indol-2-one
PubChem CID23645064
Molecular FormulaC20H22N4O5
Molecular Weight398.42 g/mol
Exact Mass398.16
IUPAC Name(3Z)-4-[3-(hydroxymethyl)piperidin-1-yl]-3-[(3-methoxy-1H-pyrrol-2-yl)methylidene]-5-nitro-1H-indol-2-one
SMILESCOc1cc[nH]c1/C=C1\C(=O)Nc2ccc([N+](=O)[O-])c(N3CCCC(CO)C3)c21
InChIInChI=1S/C20H22N4O5/c1-29-17-6-7-21-15(17)9-13-18-14(22-20(13)26)4-5-16(24(27)28)19(18)23-8-2-3-12(10-23)11-25/h4-7,9,12,21,25H,2-3,8,10-11H2,1H3,(H,22,26)/b13-9-
InChIKeyMQLFYKBUKMKFOK-LCYFTJDESA-N
XLogP2.63
TPSA120.73 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.42
LogP ≤ 52.63
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(3Z)-4-(4-aminopiperidin-1-yl)-3-[(3-methoxy-1H-pyrrol-2-yl)methylidene]-5-nitro-1H-indol-2-one
CID 10385282
5-fluoro-4-[3-[(3S)-3-hydroxypyrrolidin-1-yl]prop-1-ynyl]-3-[(3-methoxy-1H-pyrrol-2-yl)methylidene]-1H-indol-2-one
CID 54493693
[1-(6-methyl-3-nitro-2-pyridinyl)piperidin-3-yl]methanol
CID 81137665
[(3R)-1-(2-nitrophenyl)piperidin-3-yl]methanol
CID 33291102
8-[(3-methoxy-1H-pyrrol-2-yl)methylidene]-3,6-dihydropyrrolo[3,2-e]benzimidazol-7-one
CID 54185167
ethane;(3Z)-4-[3-(2-hydroxyethoxy)prop-1-enyl]-3-[(3-methoxy-1H-pyrrol-2-yl)methylidene]-1H-indol-2-one
CID 160872635
3-[(3Z)-3-[(3-methoxy-1H-pyrrol-2-yl)methylidene]-2-oxo-1H-indol-4-yl]prop-2-ynyl carbamate
CID 59959884
[1-(4-methyl-3-nitrophenyl)piperidin-3-yl]methanol
CID 62910419
(3Z)-4-iodo-3-[(3-methoxy-1H-pyrrol-2-yl)methylidene]-5-nitro-1,2-dihydroindole
CID 141023689
2-[1-(3-methoxy-4-nitrophenyl)piperidin-3-yl]acetamide
CID 133355928
ethane;[1-(4-nitrophenyl)piperidin-3-yl]methanol
CID 144806851
[1-(4-methyl-5-nitro-2-pyridinyl)piperidin-3-yl]methanol
CID 79176830

Frequently Asked Questions

What is the IUPAC name of (3Z)-4-[3-(hydroxymethyl)piperidin-1-yl]-3-[(3-methoxy-1H-pyrrol-2-yl)methylidene]-5-nitro-1H-indol-2-one?
The IUPAC name of (3Z)-4-[3-(hydroxymethyl)piperidin-1-yl]-3-[(3-methoxy-1H-pyrrol-2-yl)methylidene]-5-nitro-1H-indol-2-one (CID 23645064) is (3Z)-4-[3-(hydroxymethyl)piperidin-1-yl]-3-[(3-methoxy-1H-pyrrol-2-yl)methylidene]-5-nitro-1H-indol-2-one.
What is the SMILES notation for (3Z)-4-[3-(hydroxymethyl)piperidin-1-yl]-3-[(3-methoxy-1H-pyrrol-2-yl)methylidene]-5-nitro-1H-indol-2-one?
The canonical SMILES for (3Z)-4-[3-(hydroxymethyl)piperidin-1-yl]-3-[(3-methoxy-1H-pyrrol-2-yl)methylidene]-5-nitro-1H-indol-2-one is COc1cc[nH]c1/C=C1\C(=O)Nc2ccc([N+](=O)[O-])c(N3CCCC(CO)C3)c21.
What is the InChIKey of (3Z)-4-[3-(hydroxymethyl)piperidin-1-yl]-3-[(3-methoxy-1H-pyrrol-2-yl)methylidene]-5-nitro-1H-indol-2-one?
The InChIKey is MQLFYKBUKMKFOK-LCYFTJDESA-N. The full InChI is InChI=1S/C20H22N4O5/c1-29-17-6-7-21-15(17)9-13-18-14(22-20(13)26)4-5-16(24(27)28)19(18)23-8-2-3-12(10-23)11-25/h4-7,9,12,21,25H,2-3,8,10-11H2,1H3,(H,22,26)/b13-9-.
What are the key properties of (3Z)-4-[3-(hydroxymethyl)piperidin-1-yl]-3-[(3-methoxy-1H-pyrrol-2-yl)methylidene]-5-nitro-1H-indol-2-one?
(3Z)-4-[3-(hydroxymethyl)piperidin-1-yl]-3-[(3-methoxy-1H-pyrrol-2-yl)methylidene]-5-nitro-1H-indol-2-one has a molecular weight of 398.42 g/mol, XLogP of 2.63, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z)-4-[3-(hydroxymethyl)piperidin-1-yl]-3-[(3-methoxy-1H-pyrrol-2-yl)methylidene]-5-nitro-1H-indol-2-one is sourced from PubChem (CID 23645064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).