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

C19H21N5O4 — CID 10385282

IUPAC(3Z)-4-(4-aminopiperidin-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(N3CCC(N)CC3)c21
InChIInChI=1S/C19H21N5O4/c1-28-16-4-7-21-14(16)10-12-17-13(22-19(12)25)2-3-15(24(26)27)18(17)23-8-5-11(20)6-9-23/h2-4,7,10-11,21H,5-6,8-9,20H2,1H3,(H,22,25)/b12-10-
InChIKeyGVZIXNLACUFDEL-BENRWUELSA-N
MW383.41 g/mol
LogP2.35
Rot. Bonds4

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

(3Z)-4-(4-aminopiperidin-1-yl)-3-[(3-methoxy-1H-pyrrol-2-yl)methylidene]-5-nitro-1H-indol-2-one (PubChem CID 10385282) has the molecular formula C19H21N5O4 and a molecular weight of 383.41 g/mol. Its IUPAC name is (3Z)-4-(4-aminopiperidin-1-yl)-3-[(3-methoxy-1H-pyrrol-2-yl)methylidene]-5-nitro-1H-indol-2-one.

Molecular Properties

Compound Name(3Z)-4-(4-aminopiperidin-1-yl)-3-[(3-methoxy-1H-pyrrol-2-yl)methylidene]-5-nitro-1H-indol-2-one
PubChem CID10385282
Molecular FormulaC19H21N5O4
Molecular Weight383.41 g/mol
Exact Mass383.16
IUPAC Name(3Z)-4-(4-aminopiperidin-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(N3CCC(N)CC3)c21
InChIInChI=1S/C19H21N5O4/c1-28-16-4-7-21-14(16)10-12-17-13(22-19(12)25)2-3-15(24(26)27)18(17)23-8-5-11(20)6-9-23/h2-4,7,10-11,21H,5-6,8-9,20H2,1H3,(H,22,25)/b12-10-
InChIKeyGVZIXNLACUFDEL-BENRWUELSA-N
XLogP2.35
TPSA126.52 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.41
LogP ≤ 52.35
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-[3-(hydroxymethyl)piperidin-1-yl]-3-[(3-methoxy-1H-pyrrol-2-yl)methylidene]-5-nitro-1H-indol-2-one
CID 23645064
8-[(3-methoxy-1H-pyrrol-2-yl)methylidene]-3,6-dihydropyrrolo[3,2-e]benzimidazol-7-one
CID 54185167
(3Z)-4-iodo-3-[(3-methoxy-1H-pyrrol-2-yl)methylidene]-5-nitro-1,2-dihydroindole
CID 141023689
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
3-[(3Z)-3-[(3-methoxy-1H-pyrrol-2-yl)methylidene]-2-oxo-1H-indol-4-yl]prop-2-ynyl carbamate
CID 59959884
5-fluoro-3-[(3-methoxy-1H-pyrrol-2-yl)methylidene]-1H-indol-2-one;hydrochloride
CID 142651458
3-[(3-methoxy-1H-pyrrol-2-yl)methylidene]-4-(2-pyridin-4-ylethynyl)-1H-indol-2-one
CID 54317034
5-[5-amino-3-[(3-methoxy-1H-pyrrol-2-yl)methylidene]-2-oxo-1H-indol-4-yl]pent-4-ynoic acid
CID 73432451
1-(2-fluoro-5-methoxy-4-nitrophenyl)piperidin-4-amine
CID 107260420
1-(4-fluoro-5-methoxy-2-nitrophenyl)piperidin-4-amine
CID 63598851
methyl 5-[(3Z)-5-amino-3-[(3-methoxy-1H-pyrrol-2-yl)methylidene]-2-oxo-1H-indol-4-yl]pent-4-ynoate
CID 20667780
9-[(3-methoxy-1H-pyrrol-2-yl)methylidene]-2-methyl-3-phenyl-7H-pyrrolo[3,2-f]quinoxalin-8-one
CID 54301208

Frequently Asked Questions

What is the IUPAC name of (3Z)-4-(4-aminopiperidin-1-yl)-3-[(3-methoxy-1H-pyrrol-2-yl)methylidene]-5-nitro-1H-indol-2-one?
The IUPAC name of (3Z)-4-(4-aminopiperidin-1-yl)-3-[(3-methoxy-1H-pyrrol-2-yl)methylidene]-5-nitro-1H-indol-2-one (CID 10385282) is (3Z)-4-(4-aminopiperidin-1-yl)-3-[(3-methoxy-1H-pyrrol-2-yl)methylidene]-5-nitro-1H-indol-2-one.
What is the SMILES notation for (3Z)-4-(4-aminopiperidin-1-yl)-3-[(3-methoxy-1H-pyrrol-2-yl)methylidene]-5-nitro-1H-indol-2-one?
The canonical SMILES for (3Z)-4-(4-aminopiperidin-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(N3CCC(N)CC3)c21.
What is the InChIKey of (3Z)-4-(4-aminopiperidin-1-yl)-3-[(3-methoxy-1H-pyrrol-2-yl)methylidene]-5-nitro-1H-indol-2-one?
The InChIKey is GVZIXNLACUFDEL-BENRWUELSA-N. The full InChI is InChI=1S/C19H21N5O4/c1-28-16-4-7-21-14(16)10-12-17-13(22-19(12)25)2-3-15(24(26)27)18(17)23-8-5-11(20)6-9-23/h2-4,7,10-11,21H,5-6,8-9,20H2,1H3,(H,22,25)/b12-10-.
What are the key properties of (3Z)-4-(4-aminopiperidin-1-yl)-3-[(3-methoxy-1H-pyrrol-2-yl)methylidene]-5-nitro-1H-indol-2-one?
(3Z)-4-(4-aminopiperidin-1-yl)-3-[(3-methoxy-1H-pyrrol-2-yl)methylidene]-5-nitro-1H-indol-2-one has a molecular weight of 383.41 g/mol, XLogP of 2.35, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z)-4-(4-aminopiperidin-1-yl)-3-[(3-methoxy-1H-pyrrol-2-yl)methylidene]-5-nitro-1H-indol-2-one is sourced from PubChem (CID 10385282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).