(3S)-5-methoxy-3-(3-methylbut-2-enyl)-3-[(E)-2-nitroethenyl]-1H-indol-2-one

C16H18N2O4 — CID 10780683

IUPAC(3S)-5-methoxy-3-(3-methylbut-2-enyl)-3-[(E)-2-nitroethenyl]-1H-indol-2-one
SMILESCOc1ccc2c(c1)[C@@](/C=C/[N+](=O)[O-])(CC=C(C)C)C(=O)N2
InChIInChI=1S/C16H18N2O4/c1-11(2)6-7-16(8-9-18(20)21)13-10-12(22-3)4-5-14(13)17-15(16)19/h4-6,8-10H,7H2,1-3H3,(H,17,19)/b9-8+/t16-/m0/s1
InChIKeyNCOCMWXZPJQESJ-FDMDGMSGSA-N
MW302.33 g/mol
LogP3.03
Rot. Bonds5

About (3S)-5-methoxy-3-(3-methylbut-2-enyl)-3-[(E)-2-nitroethenyl]-1H-indol-2-one

(3S)-5-methoxy-3-(3-methylbut-2-enyl)-3-[(E)-2-nitroethenyl]-1H-indol-2-one (PubChem CID 10780683) has the molecular formula C16H18N2O4 and a molecular weight of 302.33 g/mol. Its IUPAC name is (3S)-5-methoxy-3-(3-methylbut-2-enyl)-3-[(E)-2-nitroethenyl]-1H-indol-2-one.

Molecular Properties

Compound Name(3S)-5-methoxy-3-(3-methylbut-2-enyl)-3-[(E)-2-nitroethenyl]-1H-indol-2-one
PubChem CID10780683
Molecular FormulaC16H18N2O4
Molecular Weight302.33 g/mol
Exact Mass302.13
IUPAC Name(3S)-5-methoxy-3-(3-methylbut-2-enyl)-3-[(E)-2-nitroethenyl]-1H-indol-2-one
SMILESCOc1ccc2c(c1)[C@@](/C=C/[N+](=O)[O-])(CC=C(C)C)C(=O)N2
InChIInChI=1S/C16H18N2O4/c1-11(2)6-7-16(8-9-18(20)21)13-10-12(22-3)4-5-14(13)17-15(16)19/h4-6,8-10H,7H2,1-3H3,(H,17,19)/b9-8+/t16-/m0/s1
InChIKeyNCOCMWXZPJQESJ-FDMDGMSGSA-N
XLogP3.03
TPSA81.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.33
LogP ≤ 53.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3S)-5-methoxy-3-(3-methylbut-2-enyl)-3-[(E)-2-nitroethenyl]-1H-indol-2-one?
The IUPAC name of (3S)-5-methoxy-3-(3-methylbut-2-enyl)-3-[(E)-2-nitroethenyl]-1H-indol-2-one (CID 10780683) is (3S)-5-methoxy-3-(3-methylbut-2-enyl)-3-[(E)-2-nitroethenyl]-1H-indol-2-one.
What is the SMILES notation for (3S)-5-methoxy-3-(3-methylbut-2-enyl)-3-[(E)-2-nitroethenyl]-1H-indol-2-one?
The canonical SMILES for (3S)-5-methoxy-3-(3-methylbut-2-enyl)-3-[(E)-2-nitroethenyl]-1H-indol-2-one is COc1ccc2c(c1)[C@@](/C=C/[N+](=O)[O-])(CC=C(C)C)C(=O)N2.
What is the InChIKey of (3S)-5-methoxy-3-(3-methylbut-2-enyl)-3-[(E)-2-nitroethenyl]-1H-indol-2-one?
The InChIKey is NCOCMWXZPJQESJ-FDMDGMSGSA-N. The full InChI is InChI=1S/C16H18N2O4/c1-11(2)6-7-16(8-9-18(20)21)13-10-12(22-3)4-5-14(13)17-15(16)19/h4-6,8-10H,7H2,1-3H3,(H,17,19)/b9-8+/t16-/m0/s1.
What are the key properties of (3S)-5-methoxy-3-(3-methylbut-2-enyl)-3-[(E)-2-nitroethenyl]-1H-indol-2-one?
(3S)-5-methoxy-3-(3-methylbut-2-enyl)-3-[(E)-2-nitroethenyl]-1H-indol-2-one has a molecular weight of 302.33 g/mol, XLogP of 3.03, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-5-methoxy-3-(3-methylbut-2-enyl)-3-[(E)-2-nitroethenyl]-1H-indol-2-one is sourced from PubChem (CID 10780683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).