(3Z)-4-iodo-3-[(3-methoxy-1H-pyrrol-2-yl)methylidene]-5-nitro-1,2-dihydroindole

C14H12IN3O3 — CID 141023689

IUPAC(3Z)-4-iodo-3-[(3-methoxy-1H-pyrrol-2-yl)methylidene]-5-nitro-1,2-dihydroindole
SMILESCOc1cc[nH]c1/C=C1\CNc2ccc([N+](=O)[O-])c(I)c21
InChIInChI=1S/C14H12IN3O3/c1-21-12-4-5-16-10(12)6-8-7-17-9-2-3-11(18(19)20)14(15)13(8)9/h2-6,16-17H,7H2,1H3/b8-6+
InChIKeyYSABMCKIXNBFQQ-SOFGYWHQSA-N
MW397.17 g/mol
LogP3.50
Rot. Bonds3

About (3Z)-4-iodo-3-[(3-methoxy-1H-pyrrol-2-yl)methylidene]-5-nitro-1,2-dihydroindole

(3Z)-4-iodo-3-[(3-methoxy-1H-pyrrol-2-yl)methylidene]-5-nitro-1,2-dihydroindole (PubChem CID 141023689) has the molecular formula C14H12IN3O3 and a molecular weight of 397.17 g/mol. Its IUPAC name is (3Z)-4-iodo-3-[(3-methoxy-1H-pyrrol-2-yl)methylidene]-5-nitro-1,2-dihydroindole.

Molecular Properties

Compound Name(3Z)-4-iodo-3-[(3-methoxy-1H-pyrrol-2-yl)methylidene]-5-nitro-1,2-dihydroindole
PubChem CID141023689
Molecular FormulaC14H12IN3O3
Molecular Weight397.17 g/mol
Exact Mass396.99
IUPAC Name(3Z)-4-iodo-3-[(3-methoxy-1H-pyrrol-2-yl)methylidene]-5-nitro-1,2-dihydroindole
SMILESCOc1cc[nH]c1/C=C1\CNc2ccc([N+](=O)[O-])c(I)c21
InChIInChI=1S/C14H12IN3O3/c1-21-12-4-5-16-10(12)6-8-7-17-9-2-3-11(18(19)20)14(15)13(8)9/h2-6,16-17H,7H2,1H3/b8-6+
InChIKeyYSABMCKIXNBFQQ-SOFGYWHQSA-N
XLogP3.50
TPSA80.19 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.17
LogP ≤ 53.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', '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
(3Z)-4-[3-(hydroxymethyl)piperidin-1-yl]-3-[(3-methoxy-1H-pyrrol-2-yl)methylidene]-5-nitro-1H-indol-2-one
CID 23645064
4,7-dimethoxy-5-nitro-1H-indole
CID 83822743
2-chloro-6-methoxy-3-nitrobenzenethiol
CID 170559954
3-methoxy-2-nitropyridine
CID 556063
1,5-dimethoxy-4,8-dinitroanthracene-9,10-dione
CID 21413446
1-bromo-3-[(3-methoxy-1H-pyrrol-2-yl)methylidene]-5-nitroindol-2-one
CID 141023916
7-methoxy-5-nitro-1H-indole
CID 10797804
4-chloro-5-methoxy-8-nitroquinoline
CID 19592414
4-(1-chloroethenyl)-2-methoxy-1-nitrobenzene
CID 143994259
3-ethylidene-4-methoxy-1,2-dihydroindole
CID 131845895
2-bromo-6-methoxy-3-nitrobenzenethiol
CID 171008206

Frequently Asked Questions

What is the IUPAC name of (3Z)-4-iodo-3-[(3-methoxy-1H-pyrrol-2-yl)methylidene]-5-nitro-1,2-dihydroindole?
The IUPAC name of (3Z)-4-iodo-3-[(3-methoxy-1H-pyrrol-2-yl)methylidene]-5-nitro-1,2-dihydroindole (CID 141023689) is (3Z)-4-iodo-3-[(3-methoxy-1H-pyrrol-2-yl)methylidene]-5-nitro-1,2-dihydroindole.
What is the SMILES notation for (3Z)-4-iodo-3-[(3-methoxy-1H-pyrrol-2-yl)methylidene]-5-nitro-1,2-dihydroindole?
The canonical SMILES for (3Z)-4-iodo-3-[(3-methoxy-1H-pyrrol-2-yl)methylidene]-5-nitro-1,2-dihydroindole is COc1cc[nH]c1/C=C1\CNc2ccc([N+](=O)[O-])c(I)c21.
What is the InChIKey of (3Z)-4-iodo-3-[(3-methoxy-1H-pyrrol-2-yl)methylidene]-5-nitro-1,2-dihydroindole?
The InChIKey is YSABMCKIXNBFQQ-SOFGYWHQSA-N. The full InChI is InChI=1S/C14H12IN3O3/c1-21-12-4-5-16-10(12)6-8-7-17-9-2-3-11(18(19)20)14(15)13(8)9/h2-6,16-17H,7H2,1H3/b8-6+.
What are the key properties of (3Z)-4-iodo-3-[(3-methoxy-1H-pyrrol-2-yl)methylidene]-5-nitro-1,2-dihydroindole?
(3Z)-4-iodo-3-[(3-methoxy-1H-pyrrol-2-yl)methylidene]-5-nitro-1,2-dihydroindole has a molecular weight of 397.17 g/mol, XLogP of 3.50, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z)-4-iodo-3-[(3-methoxy-1H-pyrrol-2-yl)methylidene]-5-nitro-1,2-dihydroindole is sourced from PubChem (CID 141023689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).