[1'-[2-(4-bromoanilino)-2-oxoethyl]-8-ethoxy-3',3'-dimethylspiro[chromene-2,2'-indole]-6-yl]-oxidoazanium

C28H28BrN3O4 — CID 143878413

IUPAC[1'-[2-(4-bromoanilino)-2-oxoethyl]-8-ethoxy-3',3'-dimethylspiro[chromene-2,2'-indole]-6-yl]-oxidoazanium
SMILESCCOc1cc([NH2+][O-])cc2c1OC1(C=C2)N(CC(=O)Nc2ccc(Br)cc2)c2ccccc2C1(C)C
InChIInChI=1S/C28H28BrN3O4/c1-4-35-24-16-21(31-34)15-18-13-14-28(36-26(18)24)27(2,3)22-7-5-6-8-23(22)32(28)17-25(33)30-20-11-9-19(29)10-12-20/h5-16H,4,17,31H2,1-3H3,(H,30,33)
InChIKeyOBHVWIWNYOQXKS-UHFFFAOYSA-N
MW550.45 g/mol
LogP5.08
Rot. Bonds6

About [1'-[2-(4-bromoanilino)-2-oxoethyl]-8-ethoxy-3',3'-dimethylspiro[chromene-2,2'-indole]-6-yl]-oxidoazanium

[1'-[2-(4-bromoanilino)-2-oxoethyl]-8-ethoxy-3',3'-dimethylspiro[chromene-2,2'-indole]-6-yl]-oxidoazanium (PubChem CID 143878413) has the molecular formula C28H28BrN3O4 and a molecular weight of 550.45 g/mol. Its IUPAC name is [1'-[2-(4-bromoanilino)-2-oxoethyl]-8-ethoxy-3',3'-dimethylspiro[chromene-2,2'-indole]-6-yl]-oxidoazanium.

Molecular Properties

Compound Name[1'-[2-(4-bromoanilino)-2-oxoethyl]-8-ethoxy-3',3'-dimethylspiro[chromene-2,2'-indole]-6-yl]-oxidoazanium
PubChem CID143878413
Molecular FormulaC28H28BrN3O4
Molecular Weight550.45 g/mol
Exact Mass549.13
IUPAC Name[1'-[2-(4-bromoanilino)-2-oxoethyl]-8-ethoxy-3',3'-dimethylspiro[chromene-2,2'-indole]-6-yl]-oxidoazanium
SMILESCCOc1cc([NH2+][O-])cc2c1OC1(C=C2)N(CC(=O)Nc2ccc(Br)cc2)c2ccccc2C1(C)C
InChIInChI=1S/C28H28BrN3O4/c1-4-35-24-16-21(31-34)15-18-13-14-28(36-26(18)24)27(2,3)22-7-5-6-8-23(22)32(28)17-25(33)30-20-11-9-19(29)10-12-20/h5-16H,4,17,31H2,1-3H3,(H,30,33)
InChIKeyOBHVWIWNYOQXKS-UHFFFAOYSA-N
XLogP5.08
TPSA90.47 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500550.45
LogP ≤ 55.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze [1'-[2-(4-bromoanilino)-2-oxoethyl]-8-ethoxy-3',3'-dimethylspiro[chromene-2,2'-indole]-6-yl]-oxidoazanium with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-(6-amino-8-methoxy-3',3'-dimethylspiro[chromene-2,2'-indole]-1'-yl)-N-[4-[[2-(6-amino-8-methoxy-3',3'-dimethylspiro[chromene-2,2'-indole]-1'-yl)acetyl]amino]-2,5-dichlorophenyl]acetamide
CID 143896248
(2S)-1'-hexyl-3',3'-dimethyl-6-nitro-8-(pyridin-1-ium-1-ylmethyl)spiro[chromene-2,2'-indole]
CID 177468773
(2S)-8-bromo-1',3',3'-trimethyl-6-nitrospiro[chromene-2,2'-indole]
CID 6999379
N-[1'-[(2,4-difluorophenyl)methyl]-8-methoxy-3',3'-dimethylspiro[chromene-2,2'-indole]-6-yl]-N-oxidohydroxylamine
CID 143966672
1'-[[3,5-bis[(3',3'-dimethyl-8-methylsulfanyl-6-nitrospiro[chromene-2,2'-indole]-1'-yl)methyl]phenyl]methyl]-3',3'-dimethyl-8-methylsulfanyl-6-nitrospiro[chromene-2,2'-indole]
CID 89044565
6-(3',3',6-trimethylspiro[chromene-2,2'-indole]-1'-yl)hexanoic acid
CID 18684288
8-methoxy-3',3'-dimethyl-6-nitro-1'-propan-2-ylspiro[chromene-2,2'-indole]
CID 14694039
2-(4-bromoanilino)-N-(2-ethoxyphenyl)acetamide
CID 7535577
3',3'-diethyl-8-methoxy-1'-methyl-6-nitrospiro[chromene-2,2'-indole]
CID 19083785
N-[2-(4-bromoanilino)-2-oxoethyl]-8-ethoxy-2H-chromene-3-carboxamide
CID 55878636
2-[4-(2-ethoxyphenyl)piperazin-1-yl]-N-(4-nitrophenyl)acetamide
CID 8703723
2-(4-bromoanilino)-N-(3,4-diethoxyphenyl)acetamide
CID 9080322

Frequently Asked Questions

What is the IUPAC name of [1'-[2-(4-bromoanilino)-2-oxoethyl]-8-ethoxy-3',3'-dimethylspiro[chromene-2,2'-indole]-6-yl]-oxidoazanium?
The IUPAC name of [1'-[2-(4-bromoanilino)-2-oxoethyl]-8-ethoxy-3',3'-dimethylspiro[chromene-2,2'-indole]-6-yl]-oxidoazanium (CID 143878413) is [1'-[2-(4-bromoanilino)-2-oxoethyl]-8-ethoxy-3',3'-dimethylspiro[chromene-2,2'-indole]-6-yl]-oxidoazanium.
What is the SMILES notation for [1'-[2-(4-bromoanilino)-2-oxoethyl]-8-ethoxy-3',3'-dimethylspiro[chromene-2,2'-indole]-6-yl]-oxidoazanium?
The canonical SMILES for [1'-[2-(4-bromoanilino)-2-oxoethyl]-8-ethoxy-3',3'-dimethylspiro[chromene-2,2'-indole]-6-yl]-oxidoazanium is CCOc1cc([NH2+][O-])cc2c1OC1(C=C2)N(CC(=O)Nc2ccc(Br)cc2)c2ccccc2C1(C)C.
What is the InChIKey of [1'-[2-(4-bromoanilino)-2-oxoethyl]-8-ethoxy-3',3'-dimethylspiro[chromene-2,2'-indole]-6-yl]-oxidoazanium?
The InChIKey is OBHVWIWNYOQXKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28BrN3O4/c1-4-35-24-16-21(31-34)15-18-13-14-28(36-26(18)24)27(2,3)22-7-5-6-8-23(22)32(28)17-25(33)30-20-11-9-19(29)10-12-20/h5-16H,4,17,31H2,1-3H3,(H,30,33).
What are the key properties of [1'-[2-(4-bromoanilino)-2-oxoethyl]-8-ethoxy-3',3'-dimethylspiro[chromene-2,2'-indole]-6-yl]-oxidoazanium?
[1'-[2-(4-bromoanilino)-2-oxoethyl]-8-ethoxy-3',3'-dimethylspiro[chromene-2,2'-indole]-6-yl]-oxidoazanium has a molecular weight of 550.45 g/mol, XLogP of 5.08, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1'-[2-(4-bromoanilino)-2-oxoethyl]-8-ethoxy-3',3'-dimethylspiro[chromene-2,2'-indole]-6-yl]-oxidoazanium is sourced from PubChem (CID 143878413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).